REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fxz_1_A DATA FIRST_RESID 249 DATA SEQUENCE SDEEILEKLR SIVSVGDPKK KYTRFEKIGQ GASGTVYTAM DVATGQEVAI DATA SEQUENCE RQMNLQQQPK KELIINEILV MRENKNPNIV NYLDSYLVGD ELWVVMEYLA DATA SEQUENCE GGSLTDVVTE TCMDEGQIAA VCRECLQALE FLHSNQVIHR DIKSDNILLG DATA SEQUENCE MDGSVKLTDF GFCAQITPEQ SKRSXMVGTP YWMAPEVVTR KAYGPKVDIW DATA SEQUENCE SLGIMAIEMI EGEPPYLNEN PLRALYLIAT NGTPELQNPE KLSAIFRDFL DATA SEQUENCE NRCLEMDVEK RGSAKELLQH QFLKIAKPLS SLTPLIAAAK EAT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 249 S HA 0.000 nan 4.470 nan 0.000 0.327 249 S C 0.000 174.600 174.600 -0.000 0.000 1.055 249 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 249 S CB 0.000 63.200 63.200 0.001 0.000 0.593 250 D N 1.108 121.509 120.400 0.001 0.000 2.144 250 D HA 0.068 4.704 4.640 -0.006 0.000 0.199 250 D C 1.961 178.263 176.300 0.004 0.000 0.984 250 D CA 2.415 56.416 54.000 0.001 0.000 0.834 250 D CB -1.212 39.589 40.800 0.002 0.000 0.955 250 D HN 1.112 nan 8.370 nan 0.000 0.465 251 E N 0.108 120.311 120.200 0.005 0.000 2.072 251 E HA -0.143 4.203 4.350 -0.006 0.000 0.191 251 E C 1.900 178.504 176.600 0.006 0.000 0.985 251 E CA 1.440 57.843 56.400 0.007 0.000 0.801 251 E CB -0.702 29.002 29.700 0.006 0.000 0.750 251 E HN 0.769 nan 8.360 nan 0.000 0.452 252 E N -0.578 119.625 120.200 0.004 0.000 2.107 252 E HA -0.060 4.286 4.350 -0.006 0.000 0.191 252 E C 2.213 178.814 176.600 0.002 0.000 0.982 252 E CA 0.753 57.155 56.400 0.003 0.000 0.809 252 E CB -0.174 29.527 29.700 0.001 0.000 0.756 252 E HN 0.607 nan 8.360 nan 0.000 0.459 253 I N 0.895 121.466 120.570 0.001 0.000 2.163 253 I HA -0.335 3.831 4.170 -0.006 0.000 0.243 253 I C 2.376 178.496 176.117 0.005 0.000 1.085 253 I CA 1.071 62.371 61.300 0.000 0.000 1.347 253 I CB -0.199 37.799 38.000 -0.002 0.000 1.044 253 I HN 0.212 nan 8.210 nan 0.000 0.408 254 L N 0.036 121.264 121.223 0.009 0.000 2.046 254 L HA -0.232 4.104 4.340 -0.006 0.000 0.208 254 L C 2.576 179.457 176.870 0.018 0.000 1.077 254 L CA 1.267 56.117 54.840 0.016 0.000 0.747 254 L CB -0.470 41.600 42.059 0.018 0.000 0.896 254 L HN 0.201 nan 8.230 nan 0.000 0.432 255 E N 0.362 120.570 120.200 0.014 0.000 2.077 255 E HA -0.244 4.102 4.350 -0.006 0.000 0.193 255 E C 1.995 178.602 176.600 0.011 0.000 0.989 255 E CA 1.203 57.611 56.400 0.013 0.000 0.800 255 E CB 0.033 29.739 29.700 0.010 0.000 0.746 255 E HN 0.108 nan 8.360 nan 0.000 0.452 256 K N 0.168 120.572 120.400 0.007 0.000 2.032 256 K HA -0.077 4.239 4.320 -0.006 0.000 0.209 256 K C 2.023 178.626 176.600 0.005 0.000 1.048 256 K CA 1.363 57.652 56.287 0.003 0.000 0.927 256 K CB -0.528 31.970 32.500 -0.003 0.000 0.712 256 K HN 0.182 nan 8.250 nan 0.000 0.441 257 L N 0.313 121.542 121.223 0.010 0.000 2.046 257 L HA -0.178 4.158 4.340 -0.006 0.000 0.208 257 L C 2.531 179.418 176.870 0.028 0.000 1.077 257 L CA 1.525 56.377 54.840 0.019 0.000 0.747 257 L CB -0.348 41.727 42.059 0.027 0.000 0.896 257 L HN 0.204 nan 8.230 nan 0.000 0.432 258 R N -0.201 120.317 120.500 0.030 0.000 2.105 258 R HA -0.170 4.167 4.340 -0.006 0.000 0.239 258 R C 2.563 178.877 176.300 0.023 0.000 1.135 258 R CA 1.716 57.837 56.100 0.034 0.000 0.967 258 R CB -0.549 29.771 30.300 0.033 0.000 0.861 258 R HN 0.503 nan 8.270 nan 0.000 0.442 259 S N 0.619 116.328 115.700 0.016 0.000 2.402 259 S HA -0.089 4.378 4.470 -0.006 0.000 0.229 259 S C 1.994 176.599 174.600 0.009 0.000 1.021 259 S CA 0.893 59.100 58.200 0.011 0.000 0.974 259 S CB -0.293 62.912 63.200 0.007 0.000 0.800 259 S HN 0.227 nan 8.310 nan 0.000 0.484 260 I N 2.212 122.787 120.570 0.009 0.000 2.286 260 I HA 0.006 4.172 4.170 -0.006 0.000 0.245 260 I C 1.284 177.410 176.117 0.016 0.000 1.104 260 I CA 0.477 61.783 61.300 0.010 0.000 1.397 260 I CB -0.302 37.699 38.000 0.002 0.000 1.072 260 I HN 0.316 nan 8.210 nan 0.000 0.417 261 V N -1.291 118.628 119.914 0.009 0.000 3.133 261 V HA 0.289 4.406 4.120 -0.006 0.000 0.305 261 V C 0.504 176.547 176.094 -0.086 0.000 1.084 261 V CA -0.839 61.442 62.300 -0.031 0.000 1.089 261 V CB 1.049 32.873 31.823 0.002 0.000 1.073 261 V HN 0.064 nan 8.190 nan 0.000 0.477 262 S N 1.455 117.007 115.700 -0.246 0.000 2.593 262 S HA 0.456 4.922 4.470 -0.006 0.000 0.269 262 S C 0.116 174.660 174.600 -0.094 0.000 1.334 262 S CA -0.111 57.947 58.200 -0.238 0.000 1.015 262 S CB 1.257 64.184 63.200 -0.454 0.000 0.912 262 S HN 1.451 nan 8.310 nan 0.000 0.541 263 V N 0.393 120.329 119.914 0.036 0.000 2.881 263 V HA 0.841 4.957 4.120 -0.006 0.000 0.303 263 V C 0.822 177.047 176.094 0.219 0.000 1.070 263 V CA 0.321 62.686 62.300 0.109 0.000 1.074 263 V CB -0.237 31.627 31.823 0.068 0.000 1.012 263 V HN 1.354 nan 8.190 nan 0.000 0.482 264 G N 2.153 111.061 108.800 0.180 0.000 2.584 264 G HA2 -0.191 3.765 3.960 -0.006 0.000 0.229 264 G HA3 -0.191 3.765 3.960 -0.006 0.000 0.229 264 G C -0.505 174.473 174.900 0.130 0.000 1.320 264 G CA 0.232 45.411 45.100 0.132 0.000 0.891 264 G HN 1.274 nan 8.290 nan 0.000 0.573 265 D N 1.041 121.418 120.400 -0.039 0.000 2.210 265 D HA 0.439 5.075 4.640 -0.006 0.000 0.249 265 D C -0.731 175.246 176.300 -0.539 0.000 1.062 265 D CA -1.280 52.591 54.000 -0.215 0.000 0.891 265 D CB 1.877 42.563 40.800 -0.190 0.000 1.186 265 D HN 0.082 nan 8.370 nan 0.000 0.432 266 P HA -0.086 nan 4.420 nan 0.000 0.223 266 P C 0.897 177.923 177.300 -0.456 0.000 1.151 266 P CA 0.505 62.981 63.100 -1.041 0.000 0.787 266 P CB 0.287 31.390 31.700 -0.994 0.000 0.788 267 K N -0.305 119.835 120.400 -0.433 0.000 2.515 267 K HA 0.003 4.319 4.320 -0.006 0.000 0.196 267 K C 2.325 178.815 176.600 -0.184 0.000 1.038 267 K CA 1.431 57.567 56.287 -0.251 0.000 0.967 267 K CB -1.370 30.939 32.500 -0.318 0.000 0.780 267 K HN 0.441 nan 8.250 nan 0.000 0.483 268 K N 0.969 121.232 120.400 -0.229 0.000 2.426 268 K HA 0.168 4.485 4.320 -0.006 0.000 0.193 268 K C 1.804 178.276 176.600 -0.214 0.000 1.028 268 K CA 1.043 57.222 56.287 -0.179 0.000 1.047 268 K CB -0.110 32.304 32.500 -0.144 0.000 0.821 268 K HN 0.338 nan 8.250 nan 0.000 0.513 269 K N -1.485 118.724 120.400 -0.318 0.000 2.474 269 K HA 0.226 4.542 4.320 -0.006 0.000 0.204 269 K C -0.998 175.151 176.600 -0.751 0.000 1.220 269 K CA -0.068 55.892 56.287 -0.545 0.000 0.966 269 K CB 0.778 32.871 32.500 -0.678 0.000 1.049 269 K HN 0.395 nan 8.250 nan 0.000 0.554 270 Y N -0.826 119.409 120.300 -0.110 0.000 2.462 270 Y HA 0.219 4.766 4.550 -0.006 0.000 0.346 270 Y C 0.935 176.833 175.900 -0.003 0.000 0.976 270 Y CA -0.721 57.307 58.100 -0.120 0.000 1.044 270 Y CB 2.216 40.531 38.460 -0.242 0.000 1.230 270 Y HN -0.199 nan 8.280 nan 0.000 0.455 271 T N 0.423 115.013 114.554 0.061 0.000 3.518 271 T HA 0.186 4.532 4.350 -0.006 0.000 0.211 271 T C 0.532 175.313 174.700 0.135 0.000 0.940 271 T CA -0.094 62.062 62.100 0.094 0.000 1.307 271 T CB 0.148 69.027 68.868 0.017 0.000 1.392 271 T HN 0.574 nan 8.240 nan 0.000 0.382 272 R N 1.544 122.050 120.500 0.011 0.000 4.154 272 R HA 0.190 4.526 4.340 -0.006 0.000 0.186 272 R C -0.840 175.467 176.300 0.013 0.000 1.750 272 R CA -0.225 55.893 56.100 0.031 0.000 1.431 272 R CB -1.076 29.223 30.300 -0.002 0.000 1.383 272 R HN 0.334 nan 8.270 nan 0.000 0.788 273 F N 1.690 121.610 119.950 -0.051 0.000 2.571 273 F HA 0.049 4.573 4.527 -0.006 0.000 0.384 273 F C 1.283 177.121 175.800 0.065 0.000 1.058 273 F CA 0.632 58.600 58.000 -0.053 0.000 1.200 273 F CB 0.509 39.372 39.000 -0.229 0.000 1.077 273 F HN 0.380 nan 8.300 nan 0.000 0.558 274 E N 2.031 122.393 120.200 0.269 0.000 2.246 274 E HA 0.445 4.791 4.350 -0.006 0.000 0.266 274 E C -0.799 175.974 176.600 0.289 0.000 0.880 274 E CA -1.233 55.310 56.400 0.239 0.000 0.762 274 E CB 1.601 31.354 29.700 0.089 0.000 1.180 274 E HN 0.333 nan 8.360 nan 0.000 0.416 275 K N 1.924 122.465 120.400 0.235 0.000 2.379 275 K HA 0.349 4.665 4.320 -0.006 0.000 0.284 275 K C 0.794 177.363 176.600 -0.052 0.000 1.044 275 K CA 0.641 56.902 56.287 -0.043 0.000 0.974 275 K CB -0.201 32.239 32.500 -0.101 0.000 0.962 275 K HN 0.954 nan 8.250 nan 0.000 0.474 276 I N 0.877 121.388 120.570 -0.099 0.000 4.227 276 I HA 0.519 4.686 4.170 -0.006 0.000 0.334 276 I C 0.747 176.835 176.117 -0.048 0.000 1.341 276 I CA -0.244 61.030 61.300 -0.043 0.000 1.123 276 I CB 0.914 38.908 38.000 -0.011 0.000 1.097 276 I HN 0.669 nan 8.210 nan 0.000 0.399 277 G N 0.596 109.336 108.800 -0.100 0.000 2.632 277 G HA2 0.665 4.621 3.960 -0.006 0.000 0.292 277 G HA3 0.665 4.621 3.960 -0.006 0.000 0.292 277 G C -1.865 172.966 174.900 -0.116 0.000 1.465 277 G CA 0.197 45.251 45.100 -0.077 0.000 0.824 277 G HN 0.414 nan 8.290 nan 0.000 0.509 278 Q N -1.179 118.576 119.800 -0.076 0.000 2.320 278 Q HA 0.921 5.257 4.340 -0.006 0.000 0.272 278 Q C -0.041 175.935 176.000 -0.041 0.000 1.023 278 Q CA 0.119 55.876 55.803 -0.076 0.000 0.855 278 Q CB 1.807 30.498 28.738 -0.078 0.000 1.367 278 Q HN 2.567 nan 8.270 nan 0.000 0.406 279 G N -0.982 107.796 108.800 -0.037 0.000 2.588 279 G HA2 0.730 4.687 3.960 -0.006 0.000 0.281 279 G HA3 0.730 4.687 3.960 -0.006 0.000 0.281 279 G C 0.771 175.660 174.900 -0.018 0.000 1.223 279 G CA 0.459 45.548 45.100 -0.019 0.000 0.871 279 G HN 1.647 nan 8.290 nan 0.000 0.492 280 A N -0.364 122.452 122.820 -0.007 0.000 2.066 280 A HA 0.220 4.537 4.320 -0.006 0.000 0.218 280 A C 2.422 179.999 177.584 -0.012 0.000 1.157 280 A CA 2.521 54.554 52.037 -0.007 0.000 0.670 280 A CB -0.595 18.407 19.000 0.005 0.000 0.804 280 A HN 1.340 nan 8.150 nan 0.000 0.453 281 S N -1.215 114.480 115.700 -0.008 0.000 2.474 281 S HA 0.322 4.788 4.470 -0.006 0.000 0.235 281 S C 1.082 175.663 174.600 -0.031 0.000 0.997 281 S CA 1.619 59.812 58.200 -0.012 0.000 0.949 281 S CB -0.562 62.639 63.200 0.003 0.000 0.766 281 S HN 1.958 nan 8.310 nan 0.000 0.517 282 G N -0.855 107.920 108.800 -0.042 0.000 2.483 282 G HA2 -0.061 3.895 3.960 -0.006 0.000 0.521 282 G HA3 -0.061 3.895 3.960 -0.006 0.000 0.521 282 G C -0.677 174.175 174.900 -0.080 0.000 1.278 282 G CA -0.441 44.619 45.100 -0.067 0.000 0.965 282 G HN 0.373 nan 8.290 nan 0.000 0.504 283 T N 0.129 114.617 114.554 -0.110 0.000 2.829 283 T HA 0.616 4.962 4.350 -0.006 0.000 0.282 283 T C 0.155 174.732 174.700 -0.204 0.000 0.990 283 T CA -0.314 61.672 62.100 -0.191 0.000 1.028 283 T CB 1.728 70.454 68.868 -0.236 0.000 0.951 283 T HN 1.027 nan 8.240 nan 0.000 0.460 284 V N 3.668 123.420 119.914 -0.269 0.000 2.555 284 V HA 0.550 4.666 4.120 -0.006 0.000 0.302 284 V C -1.189 174.740 176.094 -0.275 0.000 1.038 284 V CA -0.894 61.324 62.300 -0.138 0.000 0.887 284 V CB 1.028 32.825 31.823 -0.043 0.000 0.991 284 V HN 0.814 nan 8.190 nan 0.000 0.434 285 Y N 1.037 121.379 120.300 0.071 0.000 2.570 285 Y HA 0.642 5.188 4.550 -0.006 0.000 0.345 285 Y C 0.728 176.563 175.900 -0.107 0.000 1.014 285 Y CA -0.882 57.244 58.100 0.043 0.000 1.063 285 Y CB 2.202 40.775 38.460 0.189 0.000 1.272 285 Y HN 0.706 nan 8.280 nan 0.000 0.477 286 T N -0.522 114.011 114.554 -0.036 0.000 2.928 286 T HA 0.938 5.284 4.350 -0.006 0.000 0.284 286 T C -0.305 174.233 174.700 -0.270 0.000 1.008 286 T CA -0.427 61.499 62.100 -0.290 0.000 1.057 286 T CB 1.665 70.215 68.868 -0.530 0.000 1.018 286 T HN 0.951 nan 8.240 nan 0.000 0.493 287 A N 0.430 123.027 122.820 -0.371 0.000 2.581 287 A HA 0.886 5.202 4.320 -0.006 0.000 0.290 287 A C -0.662 176.773 177.584 -0.249 0.000 1.119 287 A CA -0.787 50.975 52.037 -0.458 0.000 0.670 287 A CB 0.789 19.156 19.000 -1.055 0.000 1.280 287 A HN 1.848 nan 8.150 nan 0.000 0.425 288 M N 0.771 120.274 119.600 -0.162 0.000 2.311 288 M HA 0.655 5.131 4.480 -0.006 0.000 0.325 288 M C -0.544 175.783 176.300 0.045 0.000 1.061 288 M CA -0.762 54.515 55.300 -0.038 0.000 0.957 288 M CB 1.001 33.578 32.600 -0.037 0.000 1.646 288 M HN 0.865 nan 8.290 nan 0.000 0.434 289 D N 2.383 122.839 120.400 0.094 0.000 2.401 289 D HA 0.277 4.913 4.640 -0.006 0.000 0.254 289 D C 1.093 177.336 176.300 -0.095 0.000 1.192 289 D CA 0.074 54.063 54.000 -0.017 0.000 0.885 289 D CB 1.366 42.182 40.800 0.028 0.000 1.147 289 D HN 0.425 nan 8.370 nan 0.000 0.478 290 V N 4.643 124.453 119.914 -0.172 0.000 2.392 290 V HA -0.244 3.872 4.120 -0.006 0.000 0.249 290 V C 2.273 178.309 176.094 -0.098 0.000 1.059 290 V CA 2.243 64.470 62.300 -0.121 0.000 1.051 290 V CB -0.623 31.117 31.823 -0.139 0.000 0.658 290 V HN 0.719 nan 8.190 nan 0.000 0.455 291 A N 0.375 123.125 122.820 -0.117 0.000 1.878 291 A HA -0.107 4.209 4.320 -0.006 0.000 0.213 291 A C 2.392 179.943 177.584 -0.055 0.000 1.192 291 A CA 1.892 53.879 52.037 -0.083 0.000 0.619 291 A CB -0.596 18.349 19.000 -0.091 0.000 0.837 291 A HN 0.588 nan 8.150 nan 0.000 0.446 292 T N -5.305 109.220 114.554 -0.049 0.000 3.014 292 T HA 0.411 4.757 4.350 -0.006 0.000 0.250 292 T C 1.468 176.160 174.700 -0.014 0.000 1.060 292 T CA 1.166 63.251 62.100 -0.025 0.000 1.040 292 T CB 0.353 69.213 68.868 -0.015 0.000 0.971 292 T HN 1.680 nan 8.240 nan 0.000 0.497 293 G N 1.205 109.995 108.800 -0.016 0.000 2.179 293 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.260 293 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.260 293 G C -0.063 174.843 174.900 0.011 0.000 0.977 293 G CA 0.269 45.366 45.100 -0.006 0.000 0.641 293 G HN 0.900 nan 8.290 nan 0.000 0.533 294 Q N 0.778 120.591 119.800 0.021 0.000 2.330 294 Q HA 0.364 4.700 4.340 -0.006 0.000 0.279 294 Q C 0.266 176.297 176.000 0.052 0.000 1.024 294 Q CA 0.042 55.871 55.803 0.042 0.000 0.900 294 Q CB 0.318 29.086 28.738 0.051 0.000 1.221 294 Q HN 0.527 nan 8.270 nan 0.000 0.396 295 E N 2.777 123.017 120.200 0.067 0.000 2.289 295 E HA 0.299 4.645 4.350 -0.006 0.000 0.278 295 E C -0.957 175.697 176.600 0.089 0.000 1.032 295 E CA -0.562 55.876 56.400 0.064 0.000 0.854 295 E CB 0.881 30.658 29.700 0.129 0.000 1.046 295 E HN 0.463 nan 8.360 nan 0.000 0.409 296 V N 0.522 120.426 119.914 -0.018 0.000 3.074 296 V HA 0.914 5.031 4.120 -0.006 0.000 0.314 296 V C -0.669 175.357 176.094 -0.112 0.000 1.117 296 V CA -0.961 61.327 62.300 -0.020 0.000 1.014 296 V CB 1.607 33.377 31.823 -0.088 0.000 1.057 296 V HN 0.702 nan 8.190 nan 0.000 0.438 297 A N 2.641 125.450 122.820 -0.018 0.000 2.318 297 A HA 0.906 5.222 4.320 -0.006 0.000 0.324 297 A C -0.640 176.942 177.584 -0.003 0.000 1.170 297 A CA -0.673 51.357 52.037 -0.012 0.000 0.810 297 A CB 0.628 19.710 19.000 0.137 0.000 1.198 297 A HN 0.883 nan 8.150 nan 0.000 0.484 298 I N 2.378 122.979 120.570 0.052 0.000 2.418 298 I HA 0.358 4.524 4.170 -0.006 0.000 0.287 298 I C -0.110 176.189 176.117 0.302 0.000 1.008 298 I CA -0.479 60.919 61.300 0.164 0.000 1.104 298 I CB 1.955 40.054 38.000 0.165 0.000 1.264 298 I HN 0.688 nan 8.210 nan 0.000 0.438 299 R N 5.159 125.801 120.500 0.235 0.000 2.265 299 R HA 0.362 4.699 4.340 -0.006 0.000 0.319 299 R C -0.487 175.882 176.300 0.114 0.000 1.006 299 R CA -0.524 55.670 56.100 0.156 0.000 0.880 299 R CB 1.496 31.856 30.300 0.100 0.000 1.077 299 R HN 0.545 nan 8.270 nan 0.000 0.454 300 Q N 4.535 124.325 119.800 -0.018 0.000 2.333 300 Q HA 0.382 4.719 4.340 -0.006 0.000 0.265 300 Q C -1.231 174.587 176.000 -0.302 0.000 0.989 300 Q CA -0.490 55.063 55.803 -0.417 0.000 0.842 300 Q CB 1.313 29.675 28.738 -0.626 0.000 1.262 300 Q HN 0.539 nan 8.270 nan 0.000 0.451 301 M N 3.262 122.673 119.600 -0.316 0.000 2.326 301 M HA 0.322 4.798 4.480 -0.006 0.000 0.306 301 M C -0.688 175.502 176.300 -0.185 0.000 1.054 301 M CA -0.887 54.301 55.300 -0.187 0.000 0.922 301 M CB 1.867 34.401 32.600 -0.109 0.000 1.632 301 M HN 0.478 nan 8.290 nan 0.000 0.436 302 N N 2.780 121.402 118.700 -0.130 0.000 2.408 302 N HA 0.268 5.005 4.740 -0.006 0.000 0.257 302 N C 0.215 175.690 175.510 -0.058 0.000 1.064 302 N CA -0.028 52.969 53.050 -0.090 0.000 0.952 302 N CB 0.783 39.230 38.487 -0.066 0.000 1.093 302 N HN 0.764 nan 8.380 nan 0.000 0.490 303 L N 2.810 124.007 121.223 -0.044 0.000 2.201 303 L HA -0.145 4.191 4.340 -0.006 0.000 0.212 303 L C 2.580 179.438 176.870 -0.019 0.000 1.105 303 L CA 1.300 56.123 54.840 -0.028 0.000 0.775 303 L CB -0.661 41.388 42.059 -0.016 0.000 0.913 303 L HN 0.697 nan 8.230 nan 0.000 0.440 304 Q N 0.785 120.575 119.800 -0.017 0.000 2.364 304 Q HA -0.195 4.141 4.340 -0.006 0.000 0.209 304 Q C 1.716 177.708 176.000 -0.012 0.000 0.977 304 Q CA 1.631 57.427 55.803 -0.011 0.000 0.885 304 Q CB -0.614 28.119 28.738 -0.008 0.000 0.941 304 Q HN 0.812 nan 8.270 nan 0.000 0.464 305 Q N -1.637 118.152 119.800 -0.018 0.000 2.118 305 Q HA 0.306 4.643 4.340 -0.006 0.000 0.219 305 Q C -0.201 175.788 176.000 -0.019 0.000 0.794 305 Q CA -0.235 55.558 55.803 -0.017 0.000 1.035 305 Q CB 0.392 29.119 28.738 -0.017 0.000 1.177 305 Q HN 0.387 nan 8.270 nan 0.000 0.478 306 Q N 2.927 122.714 119.800 -0.022 0.000 2.322 306 Q HA 0.243 4.579 4.340 -0.006 0.000 0.256 306 Q C -1.847 174.142 176.000 -0.018 0.000 0.960 306 Q CA -1.986 53.803 55.803 -0.024 0.000 0.934 306 Q CB 1.525 30.244 28.738 -0.032 0.000 1.200 306 Q HN 0.058 nan 8.270 nan 0.000 0.435 307 P HA 0.015 nan 4.420 nan 0.000 0.226 307 P C -0.675 176.619 177.300 -0.009 0.000 1.161 307 P CA 0.683 63.778 63.100 -0.008 0.000 0.804 307 P CB 0.563 32.263 31.700 -0.001 0.000 0.829 308 K N 0.379 120.769 120.400 -0.017 0.000 2.606 308 K HA 0.249 4.566 4.320 -0.006 0.000 0.196 308 K C 0.722 177.302 176.600 -0.033 0.000 1.048 308 K CA -0.230 56.045 56.287 -0.021 0.000 1.017 308 K CB 0.903 33.391 32.500 -0.020 0.000 1.413 308 K HN -0.111 nan 8.250 nan 0.000 0.568 309 K N 1.028 121.412 120.400 -0.026 0.000 2.296 309 K HA -0.128 4.189 4.320 -0.006 0.000 0.200 309 K C 2.178 178.760 176.600 -0.031 0.000 1.048 309 K CA 1.131 57.401 56.287 -0.029 0.000 0.966 309 K CB 0.295 32.784 32.500 -0.020 0.000 0.754 309 K HN 0.536 nan 8.250 nan 0.000 0.466 310 E N 1.776 121.960 120.200 -0.028 0.000 2.160 310 E HA -0.161 4.185 4.350 -0.006 0.000 0.195 310 E C 1.812 178.388 176.600 -0.041 0.000 0.991 310 E CA 1.153 57.536 56.400 -0.028 0.000 0.810 310 E CB -0.885 28.803 29.700 -0.021 0.000 0.742 310 E HN 0.255 nan 8.360 nan 0.000 0.466 311 L N -0.999 120.192 121.223 -0.053 0.000 2.093 311 L HA -0.049 4.287 4.340 -0.006 0.000 0.208 311 L C 2.765 179.582 176.870 -0.087 0.000 1.085 311 L CA 1.125 55.916 54.840 -0.081 0.000 0.755 311 L CB -0.316 41.671 42.059 -0.120 0.000 0.904 311 L HN 0.331 nan 8.230 nan 0.000 0.435 312 I N 0.295 120.821 120.570 -0.073 0.000 2.252 312 I HA -0.242 3.924 4.170 -0.006 0.000 0.245 312 I C 2.265 178.344 176.117 -0.064 0.000 1.102 312 I CA 1.427 62.688 61.300 -0.065 0.000 1.385 312 I CB -0.106 37.866 38.000 -0.046 0.000 1.064 312 I HN 0.048 nan 8.210 nan 0.000 0.414 313 I N 0.442 120.979 120.570 -0.054 0.000 2.142 313 I HA -0.357 3.810 4.170 -0.006 0.000 0.240 313 I C 2.315 178.389 176.117 -0.072 0.000 1.078 313 I CA 1.961 63.227 61.300 -0.056 0.000 1.343 313 I CB -0.660 37.317 38.000 -0.038 0.000 1.046 313 I HN 0.354 nan 8.210 nan 0.000 0.405 314 N N 0.919 119.583 118.700 -0.060 0.000 2.061 314 N HA -0.306 4.430 4.740 -0.006 0.000 0.193 314 N C 1.839 177.306 175.510 -0.071 0.000 1.030 314 N CA 2.013 55.030 53.050 -0.056 0.000 0.856 314 N CB -0.148 38.316 38.487 -0.039 0.000 1.023 314 N HN 0.362 nan 8.380 nan 0.000 0.424 315 E N -0.245 119.910 120.200 -0.075 0.000 2.058 315 E HA -0.178 4.169 4.350 -0.006 0.000 0.194 315 E C 2.000 178.505 176.600 -0.159 0.000 0.997 315 E CA 1.373 57.733 56.400 -0.067 0.000 0.801 315 E CB -0.170 29.499 29.700 -0.053 0.000 0.746 315 E HN 0.505 nan 8.360 nan 0.000 0.450 316 I N 0.769 121.211 120.570 -0.213 0.000 2.202 316 I HA -0.277 3.890 4.170 -0.006 0.000 0.242 316 I C 2.436 178.301 176.117 -0.419 0.000 1.091 316 I CA 0.796 61.839 61.300 -0.428 0.000 1.368 316 I CB -0.187 37.597 38.000 -0.359 0.000 1.058 316 I HN 0.213 nan 8.210 nan 0.000 0.410 317 L N -0.139 120.945 121.223 -0.232 0.000 2.046 317 L HA -0.192 4.144 4.340 -0.006 0.000 0.208 317 L C 2.591 179.374 176.870 -0.145 0.000 1.077 317 L CA 1.014 55.756 54.840 -0.162 0.000 0.747 317 L CB -0.596 41.406 42.059 -0.095 0.000 0.896 317 L HN 0.089 nan 8.230 nan 0.000 0.432 318 V N -0.343 119.489 119.914 -0.135 0.000 2.358 318 V HA -0.301 3.816 4.120 -0.006 0.000 0.246 318 V C 2.486 178.466 176.094 -0.190 0.000 1.047 318 V CA 1.810 64.040 62.300 -0.117 0.000 1.035 318 V CB -0.336 31.451 31.823 -0.060 0.000 0.658 318 V HN 0.387 nan 8.190 nan 0.000 0.452 319 M N -0.815 118.613 119.600 -0.286 0.000 2.132 319 M HA -0.161 4.315 4.480 -0.006 0.000 0.263 319 M C 2.439 178.649 176.300 -0.151 0.000 1.065 319 M CA 1.635 56.744 55.300 -0.319 0.000 1.122 319 M CB -0.563 31.844 32.600 -0.322 0.000 1.365 319 M HN 0.204 nan 8.290 nan 0.000 0.411 320 R N 0.681 121.063 120.500 -0.196 0.000 2.105 320 R HA -0.148 4.188 4.340 -0.006 0.000 0.239 320 R C 1.147 177.463 176.300 0.027 0.000 1.135 320 R CA 1.310 57.404 56.100 -0.010 0.000 0.967 320 R CB 0.123 30.384 30.300 -0.066 0.000 0.861 320 R HN 0.290 nan 8.270 nan 0.000 0.442 321 E N -0.285 119.907 120.200 -0.012 0.000 2.476 321 E HA 0.080 4.427 4.350 -0.006 0.000 0.196 321 E C -0.346 176.297 176.600 0.071 0.000 1.029 321 E CA 0.109 56.524 56.400 0.025 0.000 0.896 321 E CB 0.644 30.345 29.700 0.002 0.000 1.012 321 E HN 0.317 nan 8.360 nan 0.000 0.475 322 N N 1.670 120.420 118.700 0.084 0.000 2.642 322 N HA 0.072 4.808 4.740 -0.006 0.000 0.308 322 N C -0.572 175.087 175.510 0.248 0.000 1.914 322 N CA -0.192 53.010 53.050 0.255 0.000 0.893 322 N CB 0.950 39.526 38.487 0.148 0.000 1.322 322 N HN -0.171 nan 8.380 nan 0.000 0.490 323 K N 1.472 121.946 120.400 0.122 0.000 2.350 323 K HA 0.203 4.519 4.320 -0.006 0.000 0.279 323 K C 0.130 176.585 176.600 -0.242 0.000 1.027 323 K CA 0.061 56.338 56.287 -0.017 0.000 0.969 323 K CB 1.018 33.516 32.500 -0.003 0.000 0.954 323 K HN 0.296 nan 8.250 nan 0.000 0.474 324 N N 2.791 121.321 118.700 -0.283 0.000 2.446 324 N HA 0.164 4.901 4.740 -0.006 0.000 0.272 324 N C -2.406 172.974 175.510 -0.216 0.000 1.127 324 N CA -1.315 51.456 53.050 -0.466 0.000 0.896 324 N CB 2.015 40.002 38.487 -0.834 0.000 1.658 324 N HN -0.032 nan 8.380 nan 0.000 0.483 325 P HA -0.064 nan 4.420 nan 0.000 0.217 325 P C 0.285 177.546 177.300 -0.064 0.000 1.148 325 P CA 1.282 64.322 63.100 -0.101 0.000 0.834 325 P CB 0.224 31.867 31.700 -0.094 0.000 0.783 326 N N -0.886 117.775 118.700 -0.065 0.000 2.279 326 N HA 0.175 4.911 4.740 -0.006 0.000 0.226 326 N C 0.049 175.584 175.510 0.040 0.000 1.126 326 N CA 0.187 53.229 53.050 -0.013 0.000 0.846 326 N CB 0.570 39.054 38.487 -0.006 0.000 1.050 326 N HN 0.243 nan 8.380 nan 0.000 0.502 327 I N 0.719 121.314 120.570 0.042 0.000 2.498 327 I HA 0.206 4.373 4.170 -0.006 0.000 0.290 327 I C 0.023 176.196 176.117 0.094 0.000 1.032 327 I CA -0.962 60.415 61.300 0.129 0.000 1.073 327 I CB 2.806 40.889 38.000 0.139 0.000 1.251 327 I HN -0.337 nan 8.210 nan 0.000 0.426 328 V N 5.249 125.247 119.914 0.141 0.000 2.509 328 V HA -0.099 4.017 4.120 -0.006 0.000 0.297 328 V C 0.633 176.787 176.094 0.101 0.000 1.014 328 V CA 0.242 62.608 62.300 0.111 0.000 1.127 328 V CB -0.064 31.841 31.823 0.137 0.000 0.925 328 V HN 0.651 nan 8.190 nan 0.000 0.480 329 N N 4.365 123.105 118.700 0.066 0.000 2.440 329 N HA -0.032 4.705 4.740 -0.006 0.000 0.265 329 N C -0.588 174.976 175.510 0.089 0.000 1.239 329 N CA 0.035 53.119 53.050 0.056 0.000 0.909 329 N CB 0.085 38.586 38.487 0.023 0.000 1.066 329 N HN 0.629 nan 8.380 nan 0.000 0.474 330 Y N 4.313 124.613 120.300 -0.001 0.000 2.402 330 Y HA 0.189 4.735 4.550 -0.007 0.000 0.333 330 Y C 0.495 176.406 175.900 0.019 0.000 1.076 330 Y CA -0.001 58.104 58.100 0.008 0.000 1.299 330 Y CB 0.523 38.971 38.460 -0.019 0.000 1.197 330 Y HN 0.574 nan 8.280 nan 0.000 0.517 331 L N 3.510 124.335 121.223 -0.663 0.000 2.433 331 L HA 0.315 4.652 4.340 -0.006 0.000 0.200 331 L C -0.107 176.350 176.870 -0.689 0.000 1.059 331 L CA 0.314 54.867 54.840 -0.478 0.000 0.835 331 L CB 0.285 42.241 42.059 -0.171 0.000 1.076 331 L HN 0.588 nan 8.230 nan 0.000 0.481 332 D N -1.419 118.470 120.400 -0.853 0.000 2.725 332 D HA 0.388 5.024 4.640 -0.006 0.000 0.292 332 D C -1.573 174.624 176.300 -0.172 0.000 1.288 332 D CA 0.017 53.751 54.000 -0.443 0.000 0.784 332 D CB 1.965 42.714 40.800 -0.084 0.000 1.308 332 D HN 0.018 nan 8.370 nan 0.000 0.429 333 S N -0.326 115.307 115.700 -0.112 0.000 2.570 333 S HA 0.806 5.272 4.470 -0.006 0.000 0.270 333 S C -1.682 172.729 174.600 -0.315 0.000 1.149 333 S CA -0.742 57.486 58.200 0.045 0.000 0.837 333 S CB 1.465 64.802 63.200 0.228 0.000 1.124 333 S HN 0.389 nan 8.310 nan 0.000 0.465 334 Y N -0.106 120.341 120.300 0.244 0.000 2.553 334 Y HA 0.781 5.327 4.550 -0.006 0.000 0.347 334 Y C -1.027 175.046 175.900 0.288 0.000 1.019 334 Y CA -1.061 57.174 58.100 0.225 0.000 1.032 334 Y CB 1.959 40.523 38.460 0.172 0.000 1.284 334 Y HN 0.775 nan 8.280 nan 0.000 0.466 335 L N 2.800 124.238 121.223 0.359 0.000 2.406 335 L HA 0.787 5.123 4.340 -0.006 0.000 0.272 335 L C -1.748 175.276 176.870 0.258 0.000 0.980 335 L CA -0.656 54.352 54.840 0.280 0.000 0.831 335 L CB 1.645 43.800 42.059 0.160 0.000 1.253 335 L HN 0.424 nan 8.230 nan 0.000 0.406 336 V N 6.616 126.700 119.914 0.283 0.000 2.349 336 V HA 0.741 4.857 4.120 -0.006 0.000 0.284 336 V C 1.006 177.190 176.094 0.149 0.000 1.014 336 V CA 0.238 62.665 62.300 0.212 0.000 0.826 336 V CB 0.234 32.211 31.823 0.257 0.000 1.009 336 V HN 1.110 nan 8.190 nan 0.000 0.431 337 G N 4.496 113.357 108.800 0.102 0.000 2.634 337 G HA2 -0.413 3.543 3.960 -0.006 0.000 0.318 337 G HA3 -0.413 3.543 3.960 -0.006 0.000 0.318 337 G C 0.683 175.620 174.900 0.061 0.000 1.207 337 G CA 1.267 46.409 45.100 0.070 0.000 0.987 337 G HN 0.947 nan 8.290 nan 0.000 0.547 338 D N 1.097 121.524 120.400 0.045 0.000 2.339 338 D HA 0.449 5.085 4.640 -0.006 0.000 0.217 338 D C 1.028 177.331 176.300 0.004 0.000 1.050 338 D CA 1.394 55.407 54.000 0.022 0.000 0.856 338 D CB 0.078 40.883 40.800 0.009 0.000 0.922 338 D HN 0.761 nan 8.370 nan 0.000 0.518 339 E N 0.270 120.485 120.200 0.025 0.000 2.113 339 E HA 0.468 4.814 4.350 -0.006 0.000 0.273 339 E C -1.246 175.332 176.600 -0.036 0.000 0.924 339 E CA -0.649 55.718 56.400 -0.056 0.000 0.764 339 E CB 1.256 30.953 29.700 -0.004 0.000 1.104 339 E HN 0.273 nan 8.360 nan 0.000 0.406 340 L N 5.821 126.964 121.223 -0.134 0.000 2.295 340 L HA 0.510 4.846 4.340 -0.006 0.000 0.285 340 L C -1.752 175.030 176.870 -0.146 0.000 1.035 340 L CA -0.262 54.568 54.840 -0.017 0.000 0.806 340 L CB 0.573 42.637 42.059 0.009 0.000 1.214 340 L HN 0.510 nan 8.230 nan 0.000 0.426 341 W N 4.873 126.270 121.300 0.162 0.000 2.532 341 W HA 0.673 5.329 4.660 -0.007 0.000 0.321 341 W C -1.010 175.625 176.519 0.193 0.000 1.037 341 W CA -0.724 56.731 57.345 0.185 0.000 1.220 341 W CB 1.806 31.398 29.460 0.221 0.000 1.361 341 W HN 0.191 nan 8.180 nan 0.000 0.468 342 V N 4.400 124.521 119.914 0.345 0.000 2.409 342 V HA 0.450 4.566 4.120 -0.006 0.000 0.291 342 V C -0.428 175.793 176.094 0.212 0.000 1.020 342 V CA -1.104 61.368 62.300 0.287 0.000 0.848 342 V CB 1.408 33.375 31.823 0.240 0.000 0.990 342 V HN 0.290 nan 8.190 nan 0.000 0.430 343 V N 6.217 126.200 119.914 0.115 0.000 2.394 343 V HA 0.582 4.699 4.120 -0.006 0.000 0.282 343 V C -0.003 176.057 176.094 -0.057 0.000 1.031 343 V CA -0.365 61.905 62.300 -0.050 0.000 0.881 343 V CB 1.486 33.197 31.823 -0.186 0.000 0.982 343 V HN 0.714 nan 8.190 nan 0.000 0.451 344 M N 2.528 122.123 119.600 -0.008 0.000 2.644 344 M HA 0.476 4.952 4.480 -0.006 0.000 0.304 344 M C -0.112 176.217 176.300 0.050 0.000 1.215 344 M CA -0.886 54.442 55.300 0.046 0.000 0.871 344 M CB 1.798 34.467 32.600 0.115 0.000 1.740 344 M HN 0.778 nan 8.290 nan 0.000 0.464 345 E N 1.068 121.306 120.200 0.064 0.000 2.442 345 E HA -0.047 4.299 4.350 -0.006 0.000 0.262 345 E C -1.759 174.928 176.600 0.145 0.000 1.004 345 E CA 0.305 56.755 56.400 0.082 0.000 0.928 345 E CB 0.635 30.368 29.700 0.056 0.000 0.937 345 E HN 0.471 nan 8.360 nan 0.000 0.446 346 Y N 4.952 125.257 120.300 0.008 0.000 2.352 346 Y HA 0.395 4.942 4.550 -0.005 0.000 0.339 346 Y C -1.245 174.662 175.900 0.012 0.000 0.992 346 Y CA -0.936 57.170 58.100 0.011 0.000 1.100 346 Y CB 0.810 39.270 38.460 0.001 0.000 1.192 346 Y HN 0.421 nan 8.280 nan 0.000 0.458 347 L N 6.533 127.417 121.223 -0.565 0.000 2.325 347 L HA 0.536 4.873 4.340 -0.006 0.000 0.281 347 L C 0.573 176.909 176.870 -0.890 0.000 1.004 347 L CA -0.672 53.838 54.840 -0.549 0.000 0.823 347 L CB 1.897 43.812 42.059 -0.240 0.000 1.236 347 L HN 0.895 nan 8.230 nan 0.000 0.415 348 A N 2.293 124.677 122.820 -0.727 0.000 2.251 348 A HA 0.169 4.485 4.320 -0.006 0.000 0.209 348 A C 1.599 179.067 177.584 -0.194 0.000 1.187 348 A CA 0.722 52.455 52.037 -0.507 0.000 0.823 348 A CB -0.186 18.704 19.000 -0.183 0.000 0.846 348 A HN 0.874 nan 8.150 nan 0.000 0.486 349 G N -0.916 107.779 108.800 -0.175 0.000 3.233 349 G HA2 0.445 4.401 3.960 -0.006 0.000 0.227 349 G HA3 0.445 4.401 3.960 -0.006 0.000 0.227 349 G C 0.944 175.809 174.900 -0.057 0.000 1.175 349 G CA 0.562 45.610 45.100 -0.086 0.000 0.781 349 G HN 1.393 nan 8.290 nan 0.000 0.542 350 G N 0.095 108.859 108.800 -0.061 0.000 2.645 350 G HA2 0.017 3.974 3.960 -0.006 0.000 0.239 350 G HA3 0.017 3.974 3.960 -0.006 0.000 0.239 350 G C 0.319 175.206 174.900 -0.022 0.000 1.331 350 G CA 0.170 45.258 45.100 -0.021 0.000 0.890 350 G HN 1.518 nan 8.290 nan 0.000 0.572 351 S N -1.146 114.550 115.700 -0.006 0.000 2.690 351 S HA 0.623 5.090 4.470 -0.006 0.000 0.291 351 S C 1.285 175.883 174.600 -0.004 0.000 1.138 351 S CA 0.220 58.415 58.200 -0.008 0.000 1.013 351 S CB 1.862 65.060 63.200 -0.003 0.000 1.053 351 S HN 1.861 nan 8.310 nan 0.000 0.539 352 L N 1.857 123.077 121.223 -0.006 0.000 2.127 352 L HA -0.032 4.304 4.340 -0.006 0.000 0.211 352 L C 2.329 179.213 176.870 0.022 0.000 1.089 352 L CA 2.228 57.072 54.840 0.006 0.000 0.757 352 L CB -1.525 40.538 42.059 0.008 0.000 0.899 352 L HN 0.975 nan 8.230 nan 0.000 0.434 353 T N -0.680 113.887 114.554 0.022 0.000 2.720 353 T HA -0.171 4.175 4.350 -0.006 0.000 0.268 353 T C 1.469 176.189 174.700 0.034 0.000 1.037 353 T CA 1.502 63.626 62.100 0.040 0.000 1.144 353 T CB -0.397 68.493 68.868 0.037 0.000 0.864 353 T HN 0.416 nan 8.240 nan 0.000 0.444 354 D N 0.891 121.305 120.400 0.022 0.000 2.104 354 D HA -0.068 4.568 4.640 -0.006 0.000 0.194 354 D C 2.314 178.624 176.300 0.017 0.000 0.994 354 D CA 0.722 54.733 54.000 0.019 0.000 0.830 354 D CB -0.616 40.192 40.800 0.014 0.000 0.959 354 D HN 0.210 nan 8.370 nan 0.000 0.452 355 V N 1.432 121.355 119.914 0.015 0.000 2.261 355 V HA -0.211 3.905 4.120 -0.006 0.000 0.246 355 V C 2.767 178.873 176.094 0.021 0.000 1.047 355 V CA 1.830 64.138 62.300 0.013 0.000 1.015 355 V CB -0.612 31.216 31.823 0.008 0.000 0.642 355 V HN 0.191 nan 8.190 nan 0.000 0.446 356 V N -0.429 119.504 119.914 0.031 0.000 2.809 356 V HA -0.129 3.988 4.120 -0.006 0.000 0.256 356 V C 2.249 178.360 176.094 0.029 0.000 1.080 356 V CA 2.197 64.519 62.300 0.037 0.000 1.102 356 V CB -1.171 30.685 31.823 0.055 0.000 0.705 356 V HN 0.708 nan 8.190 nan 0.000 0.475 357 T N -3.550 111.020 114.554 0.027 0.000 3.067 357 T HA 0.154 4.501 4.350 -0.006 0.000 0.257 357 T C 1.468 176.176 174.700 0.015 0.000 1.105 357 T CA 0.798 62.910 62.100 0.021 0.000 1.104 357 T CB 0.044 68.927 68.868 0.024 0.000 0.925 357 T HN 0.517 nan 8.240 nan 0.000 0.498 358 E N 1.268 121.477 120.200 0.015 0.000 2.514 358 E HA 0.188 4.534 4.350 -0.006 0.000 0.215 358 E C 0.891 177.497 176.600 0.009 0.000 0.946 358 E CA 0.513 56.920 56.400 0.011 0.000 1.038 358 E CB 1.316 31.022 29.700 0.011 0.000 1.069 358 E HN 0.742 nan 8.360 nan 0.000 0.503 359 T N -2.631 111.929 114.554 0.011 0.000 2.838 359 T HA 0.426 4.772 4.350 -0.006 0.000 0.292 359 T C -0.689 174.018 174.700 0.012 0.000 1.113 359 T CA -0.861 61.245 62.100 0.009 0.000 1.008 359 T CB 1.967 70.838 68.868 0.007 0.000 1.259 359 T HN -0.011 nan 8.240 nan 0.000 0.520 360 C N 3.226 122.532 119.300 0.011 0.000 2.291 360 C HA 0.679 5.135 4.460 -0.006 0.000 0.322 360 C C 0.173 175.172 174.990 0.016 0.000 1.205 360 C CA -0.785 58.243 59.018 0.016 0.000 1.495 360 C CB -1.672 26.076 27.740 0.013 0.000 2.127 360 C HN 0.889 nan 8.230 nan 0.000 0.452 361 M N 5.113 124.727 119.600 0.023 0.000 2.233 361 M HA 0.274 4.750 4.480 -0.006 0.000 0.350 361 M C 0.237 176.552 176.300 0.024 0.000 1.176 361 M CA 0.267 55.578 55.300 0.018 0.000 1.150 361 M CB 0.713 33.328 32.600 0.023 0.000 1.530 361 M HN 0.773 nan 8.290 nan 0.000 0.459 362 D N 0.997 121.400 120.400 0.004 0.000 2.432 362 D HA 0.145 4.781 4.640 -0.006 0.000 0.258 362 D C 0.370 176.661 176.300 -0.015 0.000 1.146 362 D CA -0.511 53.493 54.000 0.007 0.000 1.015 362 D CB 0.634 41.431 40.800 -0.005 0.000 1.107 362 D HN 0.601 nan 8.370 nan 0.000 0.529 363 E N -0.044 120.151 120.200 -0.008 0.000 2.110 363 E HA -0.109 4.238 4.350 -0.006 0.000 0.193 363 E C 1.994 178.483 176.600 -0.185 0.000 0.988 363 E CA 1.130 57.492 56.400 -0.063 0.000 0.804 363 E CB -0.318 29.404 29.700 0.037 0.000 0.745 363 E HN 0.722 nan 8.360 nan 0.000 0.458 364 G N 1.085 109.793 108.800 -0.154 0.000 2.422 364 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.218 364 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.218 364 G C 1.428 176.201 174.900 -0.210 0.000 1.146 364 G CA 0.453 45.427 45.100 -0.210 0.000 0.769 364 G HN 0.200 nan 8.290 nan 0.000 0.547 365 Q N -0.289 119.426 119.800 -0.141 0.000 2.083 365 Q HA 0.089 4.425 4.340 -0.006 0.000 0.198 365 Q C 2.599 178.522 176.000 -0.127 0.000 0.969 365 Q CA 0.744 56.479 55.803 -0.113 0.000 0.838 365 Q CB -0.143 28.556 28.738 -0.064 0.000 0.900 365 Q HN 0.506 nan 8.270 nan 0.000 0.436 366 I N 0.792 121.287 120.570 -0.126 0.000 2.179 366 I HA -0.295 3.871 4.170 -0.006 0.000 0.242 366 I C 2.454 178.442 176.117 -0.215 0.000 1.088 366 I CA 1.025 62.263 61.300 -0.103 0.000 1.357 366 I CB -0.510 37.451 38.000 -0.066 0.000 1.051 366 I HN 0.173 nan 8.210 nan 0.000 0.409 367 A N 0.885 123.403 122.820 -0.503 0.000 1.908 367 A HA -0.208 4.109 4.320 -0.006 0.000 0.218 367 A C 2.558 179.862 177.584 -0.466 0.000 1.181 367 A CA 2.050 53.553 52.037 -0.890 0.000 0.627 367 A CB -0.836 17.362 19.000 -1.337 0.000 0.818 367 A HN 0.460 nan 8.150 nan 0.000 0.445 368 A N -0.627 122.005 122.820 -0.314 0.000 1.877 368 A HA -0.011 4.305 4.320 -0.006 0.000 0.216 368 A C 2.248 179.751 177.584 -0.135 0.000 1.186 368 A CA 1.840 53.758 52.037 -0.198 0.000 0.620 368 A CB -0.996 17.914 19.000 -0.150 0.000 0.822 368 A HN 0.412 nan 8.150 nan 0.000 0.443 369 V N -0.788 119.062 119.914 -0.107 0.000 2.295 369 V HA -0.329 3.788 4.120 -0.006 0.000 0.246 369 V C 2.680 178.759 176.094 -0.025 0.000 1.049 369 V CA 2.080 64.350 62.300 -0.050 0.000 1.024 369 V CB -1.124 30.686 31.823 -0.022 0.000 0.648 369 V HN 0.715 nan 8.190 nan 0.000 0.447 370 C N -0.517 118.764 119.300 -0.031 0.000 2.429 370 C HA -0.156 4.300 4.460 -0.006 0.000 0.277 370 C C 2.928 177.939 174.990 0.033 0.000 1.262 370 C CA 1.405 60.453 59.018 0.050 0.000 1.733 370 C CB -1.167 26.600 27.740 0.044 0.000 2.010 370 C HN 0.547 nan 8.230 nan 0.000 0.483 371 R N 0.951 121.412 120.500 -0.064 0.000 2.083 371 R HA -0.146 4.190 4.340 -0.006 0.000 0.237 371 R C 2.149 178.446 176.300 -0.005 0.000 1.137 371 R CA 1.637 57.714 56.100 -0.038 0.000 0.951 371 R CB -0.270 29.971 30.300 -0.097 0.000 0.851 371 R HN 0.500 nan 8.270 nan 0.000 0.434 372 E N 0.279 120.466 120.200 -0.022 0.000 2.077 372 E HA -0.190 4.156 4.350 -0.006 0.000 0.193 372 E C 2.170 178.775 176.600 0.008 0.000 0.989 372 E CA 1.283 57.675 56.400 -0.013 0.000 0.800 372 E CB -0.520 29.165 29.700 -0.026 0.000 0.746 372 E HN 0.451 nan 8.360 nan 0.000 0.452 373 C N 0.676 119.986 119.300 0.017 0.000 2.429 373 C HA -0.069 4.388 4.460 -0.006 0.000 0.277 373 C C 2.861 177.874 174.990 0.038 0.000 1.262 373 C CA 0.324 59.356 59.018 0.024 0.000 1.733 373 C CB -1.125 26.634 27.740 0.032 0.000 2.010 373 C HN 0.351 nan 8.230 nan 0.000 0.483 374 L N 0.261 121.525 121.223 0.068 0.000 2.201 374 L HA -0.194 4.142 4.340 -0.006 0.000 0.212 374 L C 2.736 179.642 176.870 0.059 0.000 1.105 374 L CA 1.290 56.177 54.840 0.079 0.000 0.775 374 L CB -0.597 41.544 42.059 0.137 0.000 0.913 374 L HN 0.484 nan 8.230 nan 0.000 0.440 375 Q N -0.387 119.444 119.800 0.053 0.000 2.050 375 Q HA -0.205 4.131 4.340 -0.006 0.000 0.202 375 Q C 2.488 178.538 176.000 0.083 0.000 0.980 375 Q CA 1.689 57.526 55.803 0.056 0.000 0.840 375 Q CB -0.293 28.462 28.738 0.027 0.000 0.898 375 Q HN 0.569 nan 8.270 nan 0.000 0.424 376 A N 0.953 123.815 122.820 0.071 0.000 1.883 376 A HA -0.185 4.131 4.320 -0.006 0.000 0.217 376 A C 2.090 179.749 177.584 0.126 0.000 1.186 376 A CA 1.273 53.386 52.037 0.127 0.000 0.624 376 A CB -0.781 18.280 19.000 0.103 0.000 0.822 376 A HN 0.292 nan 8.150 nan 0.000 0.444 377 L N -0.835 120.384 121.223 -0.008 0.000 2.046 377 L HA -0.176 4.161 4.340 -0.006 0.000 0.208 377 L C 2.774 179.453 176.870 -0.318 0.000 1.077 377 L CA 1.589 56.281 54.840 -0.247 0.000 0.747 377 L CB -0.599 41.303 42.059 -0.262 0.000 0.896 377 L HN 0.474 nan 8.230 nan 0.000 0.432 378 E N 0.519 120.681 120.200 -0.064 0.000 2.085 378 E HA -0.276 4.070 4.350 -0.006 0.000 0.194 378 E C 2.144 178.798 176.600 0.091 0.000 0.994 378 E CA 1.572 57.992 56.400 0.033 0.000 0.801 378 E CB -0.176 29.578 29.700 0.091 0.000 0.743 378 E HN 0.396 nan 8.360 nan 0.000 0.453 379 F N 1.239 121.190 119.950 0.001 0.000 2.102 379 F HA -0.170 4.352 4.527 -0.008 0.000 0.298 379 F C 2.233 178.068 175.800 0.057 0.000 1.105 379 F CA 1.355 59.374 58.000 0.033 0.000 1.239 379 F CB -0.469 38.551 39.000 0.033 0.000 0.991 379 F HN -0.029 nan 8.300 nan 0.000 0.474 380 L N -0.416 120.774 121.223 -0.056 0.000 2.017 380 L HA -0.261 4.075 4.340 -0.006 0.000 0.208 380 L C 2.574 179.454 176.870 0.017 0.000 1.073 380 L CA 1.913 56.711 54.840 -0.071 0.000 0.745 380 L CB -1.097 41.071 42.059 0.181 0.000 0.894 380 L HN 0.253 nan 8.230 nan 0.000 0.432 381 H N -1.104 117.971 119.070 0.008 0.000 2.389 381 H HA -0.127 4.425 4.556 -0.007 0.000 0.299 381 H C 2.516 177.826 175.328 -0.030 0.000 1.081 381 H CA 1.096 57.154 56.048 0.015 0.000 1.345 381 H CB 0.105 29.900 29.762 0.055 0.000 1.393 381 H HN 0.412 nan 8.280 nan 0.000 0.520 382 S N 0.624 116.357 115.700 0.054 0.000 2.447 382 S HA -0.112 4.354 4.470 -0.006 0.000 0.233 382 S C 1.363 175.917 174.600 -0.077 0.000 1.006 382 S CA 1.215 59.412 58.200 -0.005 0.000 0.957 382 S CB -0.179 63.019 63.200 -0.005 0.000 0.773 382 S HN 0.396 nan 8.310 nan 0.000 0.507 383 N N 0.857 119.456 118.700 -0.168 0.000 2.268 383 N HA 0.235 4.972 4.740 -0.006 0.000 0.204 383 N C -0.638 174.823 175.510 -0.082 0.000 1.124 383 N CA -0.102 52.834 53.050 -0.189 0.000 0.838 383 N CB 0.120 38.361 38.487 -0.411 0.000 0.994 383 N HN 0.160 nan 8.380 nan 0.000 0.489 384 Q N -0.887 118.901 119.800 -0.021 0.000 2.487 384 Q HA -0.127 4.209 4.340 -0.006 0.000 0.279 384 Q C -1.359 174.662 176.000 0.034 0.000 1.228 384 Q CA 0.512 56.320 55.803 0.008 0.000 0.873 384 Q CB -1.888 26.846 28.738 -0.008 0.000 1.260 384 Q HN 0.113 nan 8.270 nan 0.000 0.471 385 V N 0.826 120.788 119.914 0.079 0.000 2.448 385 V HA 0.546 4.663 4.120 -0.006 0.000 0.295 385 V C 0.344 176.591 176.094 0.255 0.000 1.025 385 V CA -0.629 61.756 62.300 0.141 0.000 0.859 385 V CB 1.754 33.664 31.823 0.145 0.000 0.988 385 V HN 0.271 nan 8.190 nan 0.000 0.431 386 I N 4.064 124.765 120.570 0.219 0.000 2.354 386 I HA 0.364 4.530 4.170 -0.006 0.000 0.292 386 I C 1.341 177.612 176.117 0.257 0.000 0.989 386 I CA -0.594 60.865 61.300 0.264 0.000 1.188 386 I CB 1.334 39.444 38.000 0.183 0.000 1.342 386 I HN 0.736 nan 8.210 nan 0.000 0.457 387 H N 7.419 126.601 119.070 0.186 0.000 2.299 387 H HA -0.023 4.530 4.556 -0.005 0.000 0.302 387 H C 0.929 176.288 175.328 0.051 0.000 1.078 387 H CA 1.916 57.986 56.048 0.036 0.000 1.323 387 H CB 0.450 30.169 29.762 -0.071 0.000 1.381 387 H HN 0.634 nan 8.280 nan 0.000 0.498 388 R N -0.661 119.978 120.500 0.232 0.000 3.840 388 R HA -0.168 4.169 4.340 -0.006 0.000 0.464 388 R C -0.508 175.850 176.300 0.097 0.000 0.986 388 R CA 1.139 57.322 56.100 0.138 0.000 1.305 388 R CB -1.627 28.744 30.300 0.119 0.000 1.950 388 R HN 0.326 nan 8.270 nan 0.000 0.526 389 D N 0.400 120.953 120.400 0.255 0.000 2.992 389 D HA 0.209 4.845 4.640 -0.006 0.000 0.372 389 D C -0.418 175.941 176.300 0.097 0.000 1.374 389 D CA -0.294 53.761 54.000 0.091 0.000 0.769 389 D CB 0.307 41.056 40.800 -0.085 0.000 1.215 389 D HN 0.041 nan 8.370 nan 0.000 0.473 390 I N 2.347 122.934 120.570 0.028 0.000 2.533 390 I HA 0.178 4.345 4.170 -0.006 0.000 0.284 390 I C 0.672 176.612 176.117 -0.295 0.000 1.109 390 I CA 0.450 61.639 61.300 -0.185 0.000 1.412 390 I CB 0.035 37.976 38.000 -0.097 0.000 1.396 390 I HN 0.233 nan 8.210 nan 0.000 0.543 391 K N 2.344 122.477 120.400 -0.445 0.000 2.685 391 K HA 0.337 4.653 4.320 -0.006 0.000 0.290 391 K C 0.070 176.422 176.600 -0.412 0.000 1.018 391 K CA -0.753 55.031 56.287 -0.838 0.000 0.860 391 K CB 0.554 31.981 32.500 -1.789 0.000 1.498 391 K HN 0.135 nan 8.250 nan 0.000 0.390 392 S N 0.580 116.138 115.700 -0.237 0.000 2.400 392 S HA -0.167 4.299 4.470 -0.006 0.000 0.232 392 S C 0.736 175.276 174.600 -0.100 0.000 1.025 392 S CA 2.147 60.305 58.200 -0.070 0.000 0.993 392 S CB -0.515 62.722 63.200 0.061 0.000 0.808 392 S HN 0.650 nan 8.310 nan 0.000 0.478 393 D N 1.717 122.016 120.400 -0.168 0.000 2.221 393 D HA -0.052 4.584 4.640 -0.006 0.000 0.204 393 D C 1.131 177.380 176.300 -0.085 0.000 0.982 393 D CA 0.803 54.737 54.000 -0.110 0.000 0.857 393 D CB -0.221 40.499 40.800 -0.134 0.000 0.934 393 D HN 0.245 nan 8.370 nan 0.000 0.475 394 N N -0.069 118.555 118.700 -0.126 0.000 2.268 394 N HA 0.163 4.899 4.740 -0.006 0.000 0.204 394 N C -0.490 174.976 175.510 -0.074 0.000 1.124 394 N CA 0.026 53.030 53.050 -0.077 0.000 0.838 394 N CB 0.636 39.076 38.487 -0.079 0.000 0.994 394 N HN 0.233 nan 8.380 nan 0.000 0.489 395 I N 1.414 121.944 120.570 -0.068 0.000 2.354 395 I HA 0.257 4.423 4.170 -0.006 0.000 0.286 395 I C -0.230 175.872 176.117 -0.025 0.000 1.007 395 I CA -0.384 60.889 61.300 -0.045 0.000 1.167 395 I CB 1.342 39.316 38.000 -0.044 0.000 1.320 395 I HN -0.276 nan 8.210 nan 0.000 0.458 396 L N 6.870 128.084 121.223 -0.014 0.000 2.344 396 L HA 0.620 4.957 4.340 -0.006 0.000 0.272 396 L C -0.625 176.222 176.870 -0.037 0.000 1.035 396 L CA -0.815 54.012 54.840 -0.023 0.000 0.807 396 L CB 1.596 43.646 42.059 -0.015 0.000 1.237 396 L HN 0.414 nan 8.230 nan 0.000 0.442 397 L N 1.045 122.234 121.223 -0.057 0.000 2.386 397 L HA 0.586 4.922 4.340 -0.006 0.000 0.271 397 L C 0.340 177.157 176.870 -0.089 0.000 0.993 397 L CA -0.627 54.177 54.840 -0.059 0.000 0.819 397 L CB 1.880 43.912 42.059 -0.045 0.000 1.294 397 L HN 0.618 nan 8.230 nan 0.000 0.414 398 G N 1.680 110.431 108.800 -0.081 0.000 2.507 398 G HA2 0.288 4.244 3.960 -0.006 0.000 0.271 398 G HA3 0.288 4.244 3.960 -0.006 0.000 0.271 398 G C 0.841 175.697 174.900 -0.074 0.000 1.189 398 G CA -0.607 44.436 45.100 -0.094 0.000 0.859 398 G HN 0.546 nan 8.290 nan 0.000 0.542 399 M N 1.059 120.615 119.600 -0.074 0.000 2.279 399 M HA -0.067 4.410 4.480 -0.006 0.000 0.264 399 M C 1.853 178.130 176.300 -0.038 0.000 1.062 399 M CA 1.113 56.383 55.300 -0.049 0.000 1.099 399 M CB -0.762 31.815 32.600 -0.038 0.000 1.394 399 M HN 0.726 nan 8.290 nan 0.000 0.426 400 D N -0.936 119.441 120.400 -0.039 0.000 2.349 400 D HA 0.133 4.769 4.640 -0.006 0.000 0.224 400 D C 1.352 177.630 176.300 -0.037 0.000 1.029 400 D CA 0.911 54.891 54.000 -0.034 0.000 0.879 400 D CB -0.487 40.294 40.800 -0.031 0.000 0.906 400 D HN 0.466 nan 8.370 nan 0.000 0.528 401 G N -0.301 108.475 108.800 -0.040 0.000 2.157 401 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.248 401 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.248 401 G C 0.311 175.186 174.900 -0.043 0.000 0.979 401 G CA 0.164 45.240 45.100 -0.041 0.000 0.650 401 G HN 0.417 nan 8.290 nan 0.000 0.529 402 S N -0.715 114.959 115.700 -0.043 0.000 2.563 402 S HA 0.422 4.889 4.470 -0.006 0.000 0.284 402 S C 0.399 174.975 174.600 -0.039 0.000 1.331 402 S CA 0.297 58.473 58.200 -0.041 0.000 1.047 402 S CB 2.013 65.188 63.200 -0.041 0.000 0.859 402 S HN 0.873 nan 8.310 nan 0.000 0.514 403 V N 4.117 124.011 119.914 -0.033 0.000 2.443 403 V HA 0.453 4.569 4.120 -0.006 0.000 0.293 403 V C -0.317 175.767 176.094 -0.015 0.000 1.021 403 V CA -0.598 61.687 62.300 -0.026 0.000 0.848 403 V CB 1.451 33.258 31.823 -0.027 0.000 0.998 403 V HN 0.773 nan 8.190 nan 0.000 0.424 404 K N 4.145 124.541 120.400 -0.007 0.000 2.468 404 K HA 0.587 4.903 4.320 -0.006 0.000 0.252 404 K C -1.368 175.251 176.600 0.033 0.000 0.932 404 K CA -0.992 55.306 56.287 0.018 0.000 0.794 404 K CB 2.996 35.510 32.500 0.023 0.000 1.241 404 K HN 0.438 nan 8.250 nan 0.000 0.428 405 L N 1.546 122.807 121.223 0.064 0.000 2.371 405 L HA 0.386 4.722 4.340 -0.006 0.000 0.272 405 L C -0.111 176.874 176.870 0.192 0.000 1.124 405 L CA 0.929 55.802 54.840 0.056 0.000 0.816 405 L CB 1.409 43.489 42.059 0.035 0.000 1.129 405 L HN 0.727 nan 8.230 nan 0.000 0.448 406 T N 2.464 117.100 114.554 0.138 0.000 2.864 406 T HA 0.434 4.780 4.350 -0.006 0.000 0.289 406 T C -1.429 173.396 174.700 0.208 0.000 1.082 406 T CA -0.255 61.988 62.100 0.239 0.000 1.009 406 T CB 0.796 69.760 68.868 0.160 0.000 1.234 406 T HN 0.809 nan 8.240 nan 0.000 0.526 407 D N 0.746 121.295 120.400 0.249 0.000 4.161 407 D HA -0.148 4.488 4.640 -0.006 0.000 0.246 407 D C -0.543 175.712 176.300 -0.076 0.000 1.064 407 D CA 0.393 54.481 54.000 0.146 0.000 1.187 407 D CB -1.221 39.663 40.800 0.141 0.000 0.871 407 D HN 0.434 nan 8.370 nan 0.000 0.413 408 F N 0.457 120.395 119.950 -0.020 0.000 2.660 408 F HA 0.347 4.870 4.527 -0.007 0.000 0.297 408 F C 2.289 177.973 175.800 -0.192 0.000 1.132 408 F CA 0.274 58.202 58.000 -0.120 0.000 1.372 408 F CB 0.583 39.559 39.000 -0.039 0.000 1.003 408 F HN 0.375 nan 8.300 nan 0.000 0.524 409 G N -0.872 107.805 108.800 -0.206 0.000 2.625 409 G HA2 -0.176 3.781 3.960 -0.006 0.000 0.214 409 G HA3 -0.176 3.781 3.960 -0.006 0.000 0.214 409 G C 0.914 175.361 174.900 -0.754 0.000 1.132 409 G CA 0.610 45.406 45.100 -0.507 0.000 0.782 409 G HN 0.359 nan 8.290 nan 0.000 0.538 410 F N 0.108 119.991 119.950 -0.113 0.000 2.781 410 F HA 0.246 4.769 4.527 -0.006 0.000 0.322 410 F C 1.655 177.398 175.800 -0.096 0.000 1.108 410 F CA -1.759 56.181 58.000 -0.099 0.000 1.179 410 F CB -0.649 38.282 39.000 -0.115 0.000 1.072 410 F HN 0.148 nan 8.300 nan 0.000 0.545 411 C N 1.203 120.507 119.300 0.007 0.000 2.656 411 C HA 0.818 5.274 4.460 -0.006 0.000 0.391 411 C C 0.562 175.604 174.990 0.087 0.000 1.300 411 C CA -0.719 58.327 59.018 0.046 0.000 2.302 411 C CB 0.256 28.073 27.740 0.129 0.000 2.655 411 C HN 0.444 nan 8.230 nan 0.000 0.656 412 A N 2.567 125.450 122.820 0.106 0.000 2.355 412 A HA 0.659 4.975 4.320 -0.006 0.000 0.317 412 A C -0.619 177.007 177.584 0.070 0.000 1.094 412 A CA -0.479 51.606 52.037 0.080 0.000 0.764 412 A CB 0.852 19.901 19.000 0.083 0.000 1.230 412 A HN 0.929 nan 8.150 nan 0.000 0.448 413 Q N 2.069 121.892 119.800 0.039 0.000 2.340 413 Q HA 0.505 4.841 4.340 -0.006 0.000 0.259 413 Q C -0.403 175.599 176.000 0.003 0.000 0.964 413 Q CA -0.265 55.553 55.803 0.024 0.000 0.900 413 Q CB 1.722 30.467 28.738 0.012 0.000 1.228 413 Q HN 0.784 nan 8.270 nan 0.000 0.449 414 I N -0.872 119.696 120.570 -0.002 0.000 2.924 414 I HA 0.725 4.891 4.170 -0.006 0.000 0.316 414 I C 0.057 176.162 176.117 -0.019 0.000 1.014 414 I CA -0.734 60.554 61.300 -0.021 0.000 1.106 414 I CB 2.014 39.994 38.000 -0.033 0.000 1.311 414 I HN 0.473 nan 8.210 nan 0.000 0.502 415 T N -1.008 113.531 114.554 -0.025 0.000 2.883 415 T HA 0.536 4.883 4.350 -0.006 0.000 0.296 415 T C -2.407 172.280 174.700 -0.023 0.000 1.117 415 T CA -1.685 60.403 62.100 -0.021 0.000 1.006 415 T CB 1.668 70.524 68.868 -0.020 0.000 1.191 415 T HN 0.406 nan 8.240 nan 0.000 0.508 416 P HA 0.034 nan 4.420 nan 0.000 0.218 416 P C 1.286 178.574 177.300 -0.020 0.000 1.149 416 P CA 0.819 63.909 63.100 -0.017 0.000 0.817 416 P CB 0.173 31.866 31.700 -0.012 0.000 0.785 417 E N -0.788 119.400 120.200 -0.020 0.000 2.150 417 E HA -0.110 4.236 4.350 -0.006 0.000 0.193 417 E C 1.227 177.810 176.600 -0.028 0.000 0.985 417 E CA 1.064 57.451 56.400 -0.021 0.000 0.814 417 E CB 0.034 29.723 29.700 -0.019 0.000 0.752 417 E HN 0.182 nan 8.360 nan 0.000 0.466 418 Q N 0.200 119.979 119.800 -0.034 0.000 3.244 418 Q HA 0.229 4.565 4.340 -0.006 0.000 0.249 418 Q C 0.315 176.282 176.000 -0.055 0.000 0.951 418 Q CA -0.019 55.756 55.803 -0.046 0.000 0.740 418 Q CB 0.413 29.123 28.738 -0.046 0.000 1.334 418 Q HN 0.195 nan 8.270 nan 0.000 0.448 419 S N -1.113 114.554 115.700 -0.056 0.000 2.558 419 S HA 0.215 4.681 4.470 -0.006 0.000 0.217 419 S C 0.555 175.103 174.600 -0.087 0.000 0.975 419 S CA 0.277 58.442 58.200 -0.058 0.000 0.912 419 S CB 0.105 63.279 63.200 -0.043 0.000 0.776 419 S HN 0.564 nan 8.310 nan 0.000 0.526 420 K N 0.710 121.040 120.400 -0.117 0.000 2.375 420 K HA 0.567 4.883 4.320 -0.006 0.000 0.249 420 K C -0.564 175.866 176.600 -0.283 0.000 0.942 420 K CA -0.881 55.290 56.287 -0.194 0.000 0.806 420 K CB 1.394 33.800 32.500 -0.156 0.000 1.227 420 K HN -0.038 nan 8.250 nan 0.000 0.430 421 R N 0.369 120.540 120.500 -0.548 0.000 2.856 421 R HA 0.521 4.857 4.340 -0.006 0.000 0.258 421 R C -0.236 175.584 176.300 -0.801 0.000 1.066 421 R CA -0.631 55.092 56.100 -0.630 0.000 1.045 421 R CB 1.825 31.754 30.300 -0.618 0.000 1.178 421 R HN 0.941 nan 8.270 nan 0.000 0.499 425 V N -1.288 118.623 119.914 -0.005 0.000 3.570 425 V HA 0.523 4.640 4.120 -0.006 0.000 0.257 425 V C 0.925 176.872 176.094 -0.243 0.000 1.272 425 V CA 0.905 63.179 62.300 -0.044 0.000 1.079 425 V CB 0.289 32.180 31.823 0.113 0.000 0.829 425 V HN 0.749 nan 8.190 nan 0.000 0.454 426 G N 1.113 109.800 108.800 -0.188 0.000 2.606 426 G HA2 0.393 4.349 3.960 -0.006 0.000 0.252 426 G HA3 0.393 4.349 3.960 -0.006 0.000 0.252 426 G C -0.052 174.748 174.900 -0.166 0.000 1.206 426 G CA 0.219 45.199 45.100 -0.200 0.000 0.861 426 G HN 0.321 nan 8.290 nan 0.000 0.561 427 T N 3.427 117.918 114.554 -0.105 0.000 2.799 427 T HA 0.186 4.533 4.350 -0.006 0.000 0.296 427 T C -1.206 173.579 174.700 0.141 0.000 0.947 427 T CA -0.586 61.537 62.100 0.039 0.000 1.141 427 T CB 1.498 70.439 68.868 0.121 0.000 0.891 427 T HN 0.249 nan 8.240 nan 0.000 0.533 428 P HA -0.185 nan 4.420 nan 0.000 0.217 428 P C 0.926 178.146 177.300 -0.133 0.000 1.162 428 P CA 1.514 64.503 63.100 -0.184 0.000 0.901 428 P CB -0.080 31.375 31.700 -0.408 0.000 0.793 429 Y N -3.072 117.314 120.300 0.142 0.000 2.403 429 Y HA -0.128 4.418 4.550 -0.007 0.000 0.291 429 Y C 2.189 177.993 175.900 -0.159 0.000 1.143 429 Y CA 0.586 58.619 58.100 -0.112 0.000 1.257 429 Y CB -0.806 37.345 38.460 -0.515 0.000 0.984 429 Y HN 0.143 nan 8.280 nan 0.000 0.550 430 W N -1.117 120.308 121.300 0.208 0.000 3.220 430 W HA 0.252 4.908 4.660 -0.008 0.000 0.328 430 W C 0.068 176.720 176.519 0.222 0.000 1.205 430 W CA -0.278 57.194 57.345 0.211 0.000 1.773 430 W CB 0.045 29.588 29.460 0.139 0.000 1.086 430 W HN -0.025 nan 8.180 nan 0.000 0.622 431 M N 0.980 120.733 119.600 0.255 0.000 2.219 431 M HA 0.245 4.722 4.480 -0.006 0.000 0.353 431 M C 0.748 176.896 176.300 -0.252 0.000 1.304 431 M CA 0.001 55.307 55.300 0.011 0.000 1.115 431 M CB 0.916 33.462 32.600 -0.090 0.000 1.664 431 M HN -0.225 nan 8.290 nan 0.000 0.459 432 A N 6.405 128.915 122.820 -0.517 0.000 2.483 432 A HA 0.249 4.565 4.320 -0.006 0.000 0.238 432 A C -1.588 175.508 177.584 -0.812 0.000 1.070 432 A CA -1.179 50.160 52.037 -1.163 0.000 0.770 432 A CB -0.410 18.187 19.000 -0.672 0.000 1.008 432 A HN 0.647 nan 8.150 nan 0.000 0.497 433 P HA -0.193 nan 4.420 nan 0.000 0.218 433 P C 1.103 178.202 177.300 -0.334 0.000 1.149 433 P CA 1.505 64.291 63.100 -0.524 0.000 0.817 433 P CB 0.027 31.433 31.700 -0.490 0.000 0.785 434 E N 0.437 120.449 120.200 -0.314 0.000 2.265 434 E HA -0.085 4.262 4.350 -0.006 0.000 0.196 434 E C 1.775 178.313 176.600 -0.104 0.000 0.996 434 E CA 0.952 57.257 56.400 -0.158 0.000 0.832 434 E CB -1.405 28.239 29.700 -0.094 0.000 0.756 434 E HN 0.094 nan 8.360 nan 0.000 0.491 435 V N 1.331 121.129 119.914 -0.195 0.000 2.490 435 V HA -0.184 3.932 4.120 -0.006 0.000 0.250 435 V C 2.395 178.442 176.094 -0.078 0.000 1.061 435 V CA 1.608 63.808 62.300 -0.166 0.000 1.064 435 V CB -0.225 31.372 31.823 -0.377 0.000 0.670 435 V HN 0.229 nan 8.190 nan 0.000 0.461 436 V N 0.238 120.084 119.914 -0.113 0.000 2.795 436 V HA -0.082 4.034 4.120 -0.006 0.000 0.243 436 V C 2.588 178.648 176.094 -0.056 0.000 1.069 436 V CA 1.934 64.189 62.300 -0.076 0.000 1.089 436 V CB 0.412 32.181 31.823 -0.090 0.000 0.756 436 V HN 0.789 nan 8.190 nan 0.000 0.471 437 T N -1.199 113.310 114.554 -0.075 0.000 3.043 437 T HA 0.251 4.598 4.350 -0.006 0.000 0.263 437 T C 1.015 175.695 174.700 -0.034 0.000 1.094 437 T CA 1.107 63.172 62.100 -0.057 0.000 1.127 437 T CB -0.257 68.565 68.868 -0.077 0.000 0.905 437 T HN 0.638 nan 8.240 nan 0.000 0.490 438 R N 0.506 120.993 120.500 -0.022 0.000 3.029 438 R HA 0.813 5.150 4.340 -0.006 0.000 0.239 438 R C -0.273 176.039 176.300 0.020 0.000 1.351 438 R CA -0.834 55.265 56.100 -0.003 0.000 1.052 438 R CB 0.124 30.424 30.300 -0.000 0.000 1.354 438 R HN 0.311 nan 8.270 nan 0.000 0.499 439 K N 0.220 120.629 120.400 0.015 0.000 3.084 439 K HA 0.557 4.873 4.320 -0.006 0.000 0.210 439 K C -1.197 175.394 176.600 -0.016 0.000 1.137 439 K CA 0.356 56.653 56.287 0.017 0.000 1.010 439 K CB 1.382 33.882 32.500 -0.000 0.000 0.806 439 K HN 0.746 nan 8.250 nan 0.000 0.460 440 A N 1.556 124.375 122.820 -0.002 0.000 2.604 440 A HA 0.401 4.717 4.320 -0.006 0.000 0.285 440 A C -1.413 176.170 177.584 -0.002 0.000 1.095 440 A CA -0.755 51.243 52.037 -0.065 0.000 0.842 440 A CB 0.139 19.109 19.000 -0.049 0.000 1.385 440 A HN 0.397 nan 8.150 nan 0.000 0.404 441 Y N 0.350 120.627 120.300 -0.038 0.000 2.570 441 Y HA 0.946 5.492 4.550 -0.007 0.000 0.345 441 Y C 0.359 176.236 175.900 -0.039 0.000 1.014 441 Y CA -0.587 57.487 58.100 -0.043 0.000 1.063 441 Y CB 1.292 39.721 38.460 -0.051 0.000 1.272 441 Y HN 0.748 nan 8.280 nan 0.000 0.477 442 G N 0.155 109.066 108.800 0.185 0.000 3.222 442 G HA2 0.476 4.433 3.960 -0.006 0.000 0.263 442 G HA3 0.476 4.433 3.960 -0.006 0.000 0.263 442 G C -2.456 172.490 174.900 0.077 0.000 1.312 442 G CA -1.937 43.203 45.100 0.067 0.000 0.934 442 G HN 0.383 nan 8.290 nan 0.000 0.577 443 P HA -0.038 nan 4.420 nan 0.000 0.218 443 P C 1.420 178.598 177.300 -0.203 0.000 1.146 443 P CA 1.172 64.043 63.100 -0.382 0.000 0.813 443 P CB 0.180 31.410 31.700 -0.782 0.000 0.778 444 K N -0.348 120.028 120.400 -0.039 0.000 2.515 444 K HA -0.045 4.271 4.320 -0.006 0.000 0.196 444 K C 1.733 178.412 176.600 0.132 0.000 1.038 444 K CA 0.804 57.136 56.287 0.075 0.000 0.967 444 K CB -0.524 32.022 32.500 0.077 0.000 0.780 444 K HN 0.168 nan 8.250 nan 0.000 0.483 445 V N -1.127 118.848 119.914 0.102 0.000 2.490 445 V HA -0.229 3.887 4.120 -0.006 0.000 0.250 445 V C 1.406 177.606 176.094 0.176 0.000 1.061 445 V CA 1.794 64.140 62.300 0.077 0.000 1.064 445 V CB -0.294 31.467 31.823 -0.104 0.000 0.670 445 V HN 0.114 nan 8.190 nan 0.000 0.461 446 D N 0.513 121.038 120.400 0.209 0.000 2.178 446 D HA -0.036 4.600 4.640 -0.006 0.000 0.202 446 D C 2.162 178.600 176.300 0.230 0.000 0.974 446 D CA 1.250 55.399 54.000 0.249 0.000 0.841 446 D CB -0.053 40.968 40.800 0.368 0.000 0.953 446 D HN 0.427 nan 8.370 nan 0.000 0.478 447 I N 0.315 121.027 120.570 0.238 0.000 2.202 447 I HA -0.198 3.968 4.170 -0.006 0.000 0.242 447 I C 2.387 178.589 176.117 0.142 0.000 1.091 447 I CA 0.650 62.048 61.300 0.165 0.000 1.368 447 I CB -1.134 36.951 38.000 0.141 0.000 1.058 447 I HN 0.260 nan 8.210 nan 0.000 0.410 448 W N 2.298 123.614 121.300 0.026 0.000 2.317 448 W HA -0.253 4.404 4.660 -0.004 0.000 0.318 448 W C 2.554 179.106 176.519 0.055 0.000 1.227 448 W CA 2.045 59.398 57.345 0.013 0.000 1.269 448 W CB -0.483 28.979 29.460 0.003 0.000 1.155 448 W HN 0.099 nan 8.180 nan 0.000 0.484 449 S N 1.298 117.231 115.700 0.388 0.000 2.370 449 S HA -0.249 4.217 4.470 -0.006 0.000 0.226 449 S C 1.745 176.483 174.600 0.230 0.000 1.033 449 S CA 1.621 60.037 58.200 0.361 0.000 1.011 449 S CB -0.887 62.497 63.200 0.306 0.000 0.852 449 S HN 0.319 nan 8.310 nan 0.000 0.457 450 L N 2.203 123.509 121.223 0.138 0.000 2.046 450 L HA -0.005 4.331 4.340 -0.006 0.000 0.208 450 L C 2.244 179.156 176.870 0.068 0.000 1.077 450 L CA 2.093 56.999 54.840 0.111 0.000 0.747 450 L CB -1.305 40.818 42.059 0.106 0.000 0.896 450 L HN 0.284 nan 8.230 nan 0.000 0.432 451 G N 0.174 108.928 108.800 -0.075 0.000 2.440 451 G HA2 -0.253 3.704 3.960 -0.006 0.000 0.218 451 G HA3 -0.253 3.704 3.960 -0.006 0.000 0.218 451 G C 1.518 176.304 174.900 -0.190 0.000 1.154 451 G CA 1.089 46.065 45.100 -0.206 0.000 0.767 451 G HN 0.402 nan 8.290 nan 0.000 0.552 452 I N 0.596 121.048 120.570 -0.196 0.000 2.286 452 I HA -0.106 4.060 4.170 -0.006 0.000 0.248 452 I C 2.634 178.776 176.117 0.042 0.000 1.115 452 I CA 1.127 62.342 61.300 -0.143 0.000 1.392 452 I CB -0.933 36.990 38.000 -0.128 0.000 1.065 452 I HN 0.272 nan 8.210 nan 0.000 0.418 453 M N 0.668 120.402 119.600 0.223 0.000 2.159 453 M HA -0.159 4.318 4.480 -0.006 0.000 0.263 453 M C 2.307 178.710 176.300 0.171 0.000 1.063 453 M CA 1.920 57.380 55.300 0.267 0.000 1.110 453 M CB -0.054 32.683 32.600 0.229 0.000 1.374 453 M HN 0.188 nan 8.290 nan 0.000 0.411 454 A N 0.513 123.426 122.820 0.155 0.000 1.930 454 A HA -0.125 4.191 4.320 -0.006 0.000 0.217 454 A C 1.968 179.623 177.584 0.119 0.000 1.175 454 A CA 1.524 53.689 52.037 0.214 0.000 0.627 454 A CB -0.982 18.221 19.000 0.339 0.000 0.815 454 A HN 0.611 nan 8.150 nan 0.000 0.443 455 I N -0.268 120.294 120.570 -0.013 0.000 2.208 455 I HA -0.284 3.882 4.170 -0.006 0.000 0.245 455 I C 2.437 178.532 176.117 -0.037 0.000 1.097 455 I CA 1.616 62.863 61.300 -0.088 0.000 1.363 455 I CB -0.553 37.335 38.000 -0.187 0.000 1.051 455 I HN 0.450 nan 8.210 nan 0.000 0.413 456 E N 0.660 120.868 120.200 0.014 0.000 2.085 456 E HA -0.254 4.092 4.350 -0.006 0.000 0.194 456 E C 2.285 178.923 176.600 0.063 0.000 0.994 456 E CA 1.434 57.864 56.400 0.050 0.000 0.801 456 E CB -0.171 29.620 29.700 0.151 0.000 0.743 456 E HN 0.518 nan 8.360 nan 0.000 0.453 457 M N 0.049 119.707 119.600 0.097 0.000 2.296 457 M HA -0.103 4.374 4.480 -0.006 0.000 0.265 457 M C 2.144 178.507 176.300 0.104 0.000 1.064 457 M CA 1.117 56.480 55.300 0.106 0.000 1.109 457 M CB -0.101 32.581 32.600 0.136 0.000 1.396 457 M HN 0.121 nan 8.290 nan 0.000 0.430 458 I N -0.324 120.307 120.570 0.102 0.000 2.296 458 I HA -0.185 3.981 4.170 -0.006 0.000 0.242 458 I C 1.834 177.962 176.117 0.018 0.000 1.087 458 I CA 1.297 62.642 61.300 0.075 0.000 1.393 458 I CB -0.105 37.902 38.000 0.012 0.000 1.093 458 I HN 0.242 nan 8.210 nan 0.000 0.421 459 E N -0.098 120.092 120.200 -0.016 0.000 2.473 459 E HA 0.168 4.514 4.350 -0.006 0.000 0.204 459 E C 1.375 177.955 176.600 -0.033 0.000 0.994 459 E CA 0.577 56.953 56.400 -0.040 0.000 0.945 459 E CB 0.892 30.542 29.700 -0.082 0.000 0.990 459 E HN 0.543 nan 8.360 nan 0.000 0.493 460 G N 1.668 110.459 108.800 -0.013 0.000 2.199 460 G HA2 -0.270 3.687 3.960 -0.006 0.000 0.254 460 G HA3 -0.270 3.687 3.960 -0.006 0.000 0.254 460 G C 0.106 174.997 174.900 -0.015 0.000 0.982 460 G CA 0.389 45.487 45.100 -0.004 0.000 0.632 460 G HN 0.302 nan 8.290 nan 0.000 0.529 461 E N 0.227 120.394 120.200 -0.055 0.000 2.413 461 E HA 0.469 4.815 4.350 -0.006 0.000 0.277 461 E C -2.838 173.652 176.600 -0.184 0.000 0.958 461 E CA -1.954 54.384 56.400 -0.104 0.000 0.779 461 E CB 3.009 32.624 29.700 -0.141 0.000 1.278 461 E HN 0.119 nan 8.360 nan 0.000 0.456 462 P HA 0.206 nan 4.420 nan 0.000 0.274 462 P C -2.630 174.409 177.300 -0.436 0.000 1.246 462 P CA -1.545 61.267 63.100 -0.480 0.000 0.795 462 P CB -0.290 30.826 31.700 -0.973 0.000 1.006 463 P HA -0.000 nan 4.420 nan 0.000 0.266 463 P C -0.495 176.480 177.300 -0.540 0.000 1.195 463 P CA 0.557 63.266 63.100 -0.652 0.000 0.768 463 P CB -0.406 30.733 31.700 -0.935 0.000 0.838 464 Y N -1.465 118.790 120.300 -0.074 0.000 4.729 464 Y HA -0.240 4.306 4.550 -0.006 0.000 0.239 464 Y C 1.358 177.216 175.900 -0.070 0.000 1.043 464 Y CA -0.455 57.647 58.100 0.004 0.000 2.045 464 Y CB -2.466 36.065 38.460 0.117 0.000 1.599 464 Y HN 0.203 nan 8.280 nan 0.000 0.655 465 L N 1.810 122.870 121.223 -0.270 0.000 2.081 465 L HA -0.212 4.124 4.340 -0.006 0.000 0.212 465 L C 1.937 178.632 176.870 -0.291 0.000 1.080 465 L CA 2.786 57.237 54.840 -0.647 0.000 0.754 465 L CB -0.973 40.783 42.059 -0.505 0.000 0.893 465 L HN 0.470 nan 8.230 nan 0.000 0.433 466 N N -1.232 117.414 118.700 -0.090 0.000 2.550 466 N HA -0.036 4.700 4.740 -0.006 0.000 0.186 466 N C 0.759 176.306 175.510 0.063 0.000 1.110 466 N CA 0.813 53.856 53.050 -0.012 0.000 0.912 466 N CB -0.486 37.998 38.487 -0.005 0.000 0.968 466 N HN 0.486 nan 8.380 nan 0.000 0.448 467 E N 0.530 120.813 120.200 0.138 0.000 2.283 467 E HA 0.141 4.488 4.350 -0.006 0.000 0.271 467 E C -0.715 176.016 176.600 0.219 0.000 1.031 467 E CA -0.829 55.672 56.400 0.169 0.000 0.868 467 E CB 0.805 30.616 29.700 0.186 0.000 1.094 467 E HN 0.389 nan 8.360 nan 0.000 0.401 468 N N 2.553 121.332 118.700 0.131 0.000 2.412 468 N HA -0.039 4.697 4.740 -0.006 0.000 0.258 468 N C -1.768 173.791 175.510 0.083 0.000 1.236 468 N CA -0.924 52.189 53.050 0.106 0.000 0.882 468 N CB 0.810 39.326 38.487 0.047 0.000 1.066 468 N HN 0.067 nan 8.380 nan 0.000 0.465 469 P HA -0.127 nan 4.420 nan 0.000 0.217 469 P C 1.513 178.726 177.300 -0.145 0.000 1.148 469 P CA 1.115 64.101 63.100 -0.189 0.000 0.828 469 P CB 0.231 31.823 31.700 -0.180 0.000 0.783 470 L N -1.101 120.082 121.223 -0.067 0.000 2.042 470 L HA -0.197 4.139 4.340 -0.006 0.000 0.210 470 L C 2.804 179.653 176.870 -0.035 0.000 1.076 470 L CA 1.672 56.481 54.840 -0.052 0.000 0.749 470 L CB -0.625 41.411 42.059 -0.038 0.000 0.893 470 L HN -0.099 nan 8.230 nan 0.000 0.432 471 R N -0.062 120.426 120.500 -0.020 0.000 2.073 471 R HA -0.110 4.227 4.340 -0.006 0.000 0.229 471 R C 2.421 178.709 176.300 -0.021 0.000 1.120 471 R CA 1.160 57.262 56.100 0.004 0.000 0.967 471 R CB -0.248 30.057 30.300 0.007 0.000 0.862 471 R HN 0.324 nan 8.270 nan 0.000 0.436 472 A N 1.138 123.930 122.820 -0.047 0.000 1.892 472 A HA -0.215 4.102 4.320 -0.006 0.000 0.218 472 A C 1.985 179.477 177.584 -0.153 0.000 1.188 472 A CA 1.378 53.356 52.037 -0.099 0.000 0.631 472 A CB -0.673 18.331 19.000 0.007 0.000 0.822 472 A HN 0.339 nan 8.150 nan 0.000 0.447 473 L N -1.762 119.392 121.223 -0.115 0.000 2.093 473 L HA -0.099 4.237 4.340 -0.006 0.000 0.208 473 L C 2.297 179.123 176.870 -0.074 0.000 1.085 473 L CA 2.120 56.900 54.840 -0.099 0.000 0.755 473 L CB -1.122 40.880 42.059 -0.095 0.000 0.904 473 L HN 0.607 nan 8.230 nan 0.000 0.435 474 Y N -0.625 119.584 120.300 -0.151 0.000 2.181 474 Y HA -0.221 4.325 4.550 -0.005 0.000 0.288 474 Y C 2.230 178.026 175.900 -0.173 0.000 1.146 474 Y CA 1.711 59.728 58.100 -0.138 0.000 1.164 474 Y CB -0.317 38.072 38.460 -0.118 0.000 0.982 474 Y HN 0.147 nan 8.280 nan 0.000 0.515 475 L N -0.285 120.717 121.223 -0.368 0.000 2.046 475 L HA -0.230 4.106 4.340 -0.006 0.000 0.208 475 L C 2.443 179.054 176.870 -0.432 0.000 1.077 475 L CA 1.533 56.029 54.840 -0.574 0.000 0.747 475 L CB -0.571 40.940 42.059 -0.914 0.000 0.896 475 L HN 0.276 nan 8.230 nan 0.000 0.432 476 I N -0.138 120.269 120.570 -0.273 0.000 2.179 476 I HA -0.304 3.862 4.170 -0.006 0.000 0.242 476 I C 2.790 178.829 176.117 -0.131 0.000 1.088 476 I CA 1.331 62.608 61.300 -0.039 0.000 1.357 476 I CB -0.482 37.524 38.000 0.009 0.000 1.051 476 I HN 0.198 nan 8.210 nan 0.000 0.409 477 A N 0.484 123.177 122.820 -0.211 0.000 1.933 477 A HA -0.218 4.099 4.320 -0.006 0.000 0.218 477 A C 2.408 179.856 177.584 -0.226 0.000 1.175 477 A CA 2.473 54.383 52.037 -0.211 0.000 0.628 477 A CB -1.064 17.826 19.000 -0.184 0.000 0.814 477 A HN 0.543 nan 8.150 nan 0.000 0.444 478 T N -3.663 110.684 114.554 -0.346 0.000 3.044 478 T HA 0.026 4.373 4.350 -0.006 0.000 0.255 478 T C 1.488 176.072 174.700 -0.194 0.000 1.073 478 T CA 0.910 62.812 62.100 -0.329 0.000 1.125 478 T CB -0.231 68.283 68.868 -0.591 0.000 0.908 478 T HN 0.320 nan 8.240 nan 0.000 0.480 479 N N 1.351 119.960 118.700 -0.153 0.000 2.368 479 N HA 0.255 4.991 4.740 -0.006 0.000 0.176 479 N C 1.601 177.130 175.510 0.032 0.000 1.021 479 N CA 1.053 54.085 53.050 -0.031 0.000 0.888 479 N CB -0.027 38.490 38.487 0.049 0.000 0.995 479 N HN 0.679 nan 8.380 nan 0.000 0.437 480 G N 0.442 109.270 108.800 0.047 0.000 2.536 480 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.280 480 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.280 480 G C -0.301 174.774 174.900 0.292 0.000 1.152 480 G CA 0.359 45.532 45.100 0.122 0.000 0.970 480 G HN 0.245 nan 8.290 nan 0.000 0.549 481 T N 5.171 119.870 114.554 0.243 0.000 2.793 481 T HA 0.457 4.803 4.350 -0.006 0.000 0.289 481 T C -1.532 173.197 174.700 0.048 0.000 0.956 481 T CA 0.420 62.612 62.100 0.152 0.000 1.177 481 T CB 0.965 69.854 68.868 0.036 0.000 0.897 481 T HN 0.639 nan 8.240 nan 0.000 0.533 482 P HA 0.264 nan 4.420 nan 0.000 0.275 482 P C -0.315 176.910 177.300 -0.126 0.000 1.228 482 P CA -0.328 62.727 63.100 -0.075 0.000 0.786 482 P CB 0.698 32.288 31.700 -0.183 0.000 0.927 483 E N 1.198 121.333 120.200 -0.108 0.000 2.249 483 E HA 0.308 4.654 4.350 -0.006 0.000 0.280 483 E C 0.251 176.765 176.600 -0.145 0.000 1.016 483 E CA -0.704 55.630 56.400 -0.110 0.000 0.830 483 E CB 0.864 30.523 29.700 -0.068 0.000 1.081 483 E HN 0.385 nan 8.360 nan 0.000 0.395 484 L N 2.645 123.777 121.223 -0.151 0.000 2.436 484 L HA 0.157 4.494 4.340 -0.006 0.000 0.265 484 L C 1.841 178.641 176.870 -0.118 0.000 1.168 484 L CA -0.563 54.183 54.840 -0.156 0.000 0.815 484 L CB 0.637 42.588 42.059 -0.180 0.000 1.109 484 L HN 0.525 nan 8.230 nan 0.000 0.462 485 Q N 1.332 121.066 119.800 -0.109 0.000 2.079 485 Q HA -0.072 4.265 4.340 -0.006 0.000 0.200 485 Q C 0.064 176.024 176.000 -0.068 0.000 0.974 485 Q CA 1.525 57.280 55.803 -0.081 0.000 0.840 485 Q CB -0.157 28.537 28.738 -0.073 0.000 0.898 485 Q HN 0.600 nan 8.270 nan 0.000 0.430 486 N N 0.294 118.950 118.700 -0.074 0.000 2.752 486 N HA 0.127 4.863 4.740 -0.006 0.000 0.260 486 N C -2.238 173.228 175.510 -0.073 0.000 1.562 486 N CA -0.749 52.265 53.050 -0.060 0.000 0.788 486 N CB 1.550 40.010 38.487 -0.044 0.000 1.192 486 N HN -0.032 nan 8.380 nan 0.000 0.503 487 P HA -0.144 nan 4.420 nan 0.000 0.221 487 P C 0.515 177.770 177.300 -0.076 0.000 1.150 487 P CA 1.220 64.257 63.100 -0.105 0.000 0.800 487 P CB 0.368 32.004 31.700 -0.106 0.000 0.787 488 E N 0.940 121.110 120.200 -0.050 0.000 2.333 488 E HA -0.153 4.193 4.350 -0.006 0.000 0.198 488 E C 1.624 178.214 176.600 -0.016 0.000 1.007 488 E CA 1.095 57.478 56.400 -0.029 0.000 0.845 488 E CB -1.018 28.669 29.700 -0.021 0.000 0.766 488 E HN 0.342 nan 8.360 nan 0.000 0.507 489 K N 0.137 120.525 120.400 -0.020 0.000 2.418 489 K HA 0.132 4.448 4.320 -0.006 0.000 0.195 489 K C 0.225 176.839 176.600 0.023 0.000 1.035 489 K CA 0.170 56.458 56.287 0.001 0.000 1.003 489 K CB 0.158 32.657 32.500 -0.002 0.000 0.793 489 K HN 0.152 nan 8.250 nan 0.000 0.494 490 L N 1.516 122.740 121.223 0.003 0.000 2.360 490 L HA 0.167 4.503 4.340 -0.006 0.000 0.271 490 L C 0.660 177.571 176.870 0.067 0.000 1.057 490 L CA -0.705 54.161 54.840 0.043 0.000 0.803 490 L CB 1.524 43.519 42.059 -0.106 0.000 1.207 490 L HN 0.080 nan 8.230 nan 0.000 0.445 491 S N 0.935 116.726 115.700 0.152 0.000 2.584 491 S HA 0.177 4.643 4.470 -0.006 0.000 0.270 491 S C 1.074 175.740 174.600 0.109 0.000 1.346 491 S CA -0.065 58.215 58.200 0.135 0.000 1.018 491 S CB 1.448 64.757 63.200 0.183 0.000 0.899 491 S HN 0.718 nan 8.310 nan 0.000 0.542 492 A N 1.768 124.640 122.820 0.087 0.000 1.933 492 A HA -0.060 4.256 4.320 -0.006 0.000 0.218 492 A C 1.979 179.634 177.584 0.118 0.000 1.175 492 A CA 1.460 53.541 52.037 0.073 0.000 0.628 492 A CB -0.884 18.151 19.000 0.060 0.000 0.814 492 A HN 0.884 nan 8.150 nan 0.000 0.444 493 I N -1.853 118.823 120.570 0.176 0.000 2.315 493 I HA -0.118 4.048 4.170 -0.006 0.000 0.248 493 I C 2.030 178.332 176.117 0.309 0.000 1.117 493 I CA 0.912 62.377 61.300 0.274 0.000 1.404 493 I CB -0.401 37.773 38.000 0.290 0.000 1.071 493 I HN 0.379 nan 8.210 nan 0.000 0.419 494 F N 1.817 121.728 119.950 -0.065 0.000 2.134 494 F HA -0.154 4.368 4.527 -0.009 0.000 0.299 494 F C 2.559 178.181 175.800 -0.296 0.000 1.097 494 F CA 1.604 59.274 58.000 -0.550 0.000 1.264 494 F CB -0.768 37.921 39.000 -0.518 0.000 1.001 494 F HN 0.048 nan 8.300 nan 0.000 0.479 495 R N -0.023 120.415 120.500 -0.104 0.000 2.091 495 R HA -0.217 4.119 4.340 -0.006 0.000 0.238 495 R C 1.950 178.199 176.300 -0.085 0.000 1.136 495 R CA 1.852 57.842 56.100 -0.184 0.000 0.959 495 R CB -0.809 29.420 30.300 -0.118 0.000 0.856 495 R HN 0.320 nan 8.270 nan 0.000 0.437 496 D N -0.027 120.401 120.400 0.047 0.000 2.117 496 D HA -0.188 4.449 4.640 -0.006 0.000 0.197 496 D C 1.629 177.970 176.300 0.069 0.000 0.987 496 D CA 0.895 54.965 54.000 0.117 0.000 0.829 496 D CB -0.056 40.899 40.800 0.259 0.000 0.961 496 D HN 0.114 nan 8.370 nan 0.000 0.460 497 F N 0.694 120.527 119.950 -0.196 0.000 2.095 497 F HA -0.109 4.411 4.527 -0.012 0.000 0.298 497 F C 1.860 177.490 175.800 -0.283 0.000 1.104 497 F CA 1.282 58.971 58.000 -0.519 0.000 1.232 497 F CB -0.260 38.420 39.000 -0.534 0.000 0.987 497 F HN 0.001 nan 8.300 nan 0.000 0.475 498 L N 0.158 121.266 121.223 -0.191 0.000 2.046 498 L HA -0.275 4.061 4.340 -0.006 0.000 0.208 498 L C 2.272 178.948 176.870 -0.323 0.000 1.077 498 L CA 1.336 55.990 54.840 -0.309 0.000 0.747 498 L CB -0.899 40.940 42.059 -0.366 0.000 0.896 498 L HN 0.170 nan 8.230 nan 0.000 0.432 499 N N 0.318 118.880 118.700 -0.231 0.000 2.149 499 N HA -0.180 4.556 4.740 -0.006 0.000 0.188 499 N C 1.893 177.305 175.510 -0.163 0.000 1.019 499 N CA 1.305 54.255 53.050 -0.168 0.000 0.857 499 N CB -0.231 38.201 38.487 -0.091 0.000 0.997 499 N HN 0.354 nan 8.380 nan 0.000 0.426 500 R N -0.312 120.068 120.500 -0.201 0.000 2.119 500 R HA 0.118 4.455 4.340 -0.006 0.000 0.222 500 R C 2.188 178.352 176.300 -0.228 0.000 1.088 500 R CA 0.703 56.701 56.100 -0.171 0.000 0.984 500 R CB -0.243 29.975 30.300 -0.136 0.000 0.884 500 R HN 0.245 nan 8.270 nan 0.000 0.447 501 C N 0.390 119.454 119.300 -0.394 0.000 2.450 501 C HA 0.050 4.506 4.460 -0.006 0.000 0.279 501 C C 1.805 176.635 174.990 -0.266 0.000 1.335 501 C CA 0.442 59.250 59.018 -0.349 0.000 1.749 501 C CB -0.419 27.034 27.740 -0.479 0.000 1.963 501 C HN 0.372 nan 8.230 nan 0.000 0.501 502 L N 0.730 121.748 121.223 -0.341 0.000 2.928 502 L HA 0.219 4.555 4.340 -0.006 0.000 0.246 502 L C 0.248 177.074 176.870 -0.075 0.000 1.239 502 L CA -0.094 54.441 54.840 -0.510 0.000 1.035 502 L CB -0.347 41.259 42.059 -0.756 0.000 1.360 502 L HN 0.147 nan 8.230 nan 0.000 0.529 503 E N 0.788 121.016 120.200 0.046 0.000 2.376 503 E HA 0.001 4.347 4.350 -0.006 0.000 0.266 503 E C 1.107 177.850 176.600 0.239 0.000 1.009 503 E CA 0.123 56.586 56.400 0.106 0.000 0.902 503 E CB 0.739 30.471 29.700 0.054 0.000 0.972 503 E HN 0.053 nan 8.360 nan 0.000 0.439 504 M N 1.842 121.554 119.600 0.187 0.000 2.175 504 M HA -0.065 4.411 4.480 -0.006 0.000 0.264 504 M C 0.429 176.769 176.300 0.066 0.000 1.063 504 M CA 1.025 56.407 55.300 0.138 0.000 1.119 504 M CB -0.675 31.973 32.600 0.080 0.000 1.377 504 M HN 0.514 nan 8.290 nan 0.000 0.415 505 D N 1.436 121.871 120.400 0.059 0.000 2.352 505 D HA 0.105 4.742 4.640 -0.006 0.000 0.245 505 D C 1.097 177.425 176.300 0.045 0.000 1.224 505 D CA -0.071 53.950 54.000 0.036 0.000 0.879 505 D CB 1.416 42.233 40.800 0.029 0.000 1.057 505 D HN -0.115 nan 8.370 nan 0.000 0.491 506 V N 4.423 124.358 119.914 0.035 0.000 2.324 506 V HA -0.313 3.803 4.120 -0.006 0.000 0.250 506 V C 2.743 178.861 176.094 0.041 0.000 1.060 506 V CA 2.773 65.099 62.300 0.042 0.000 1.042 506 V CB -1.053 30.787 31.823 0.029 0.000 0.650 506 V HN 0.771 nan 8.190 nan 0.000 0.450 507 E N 0.192 120.410 120.200 0.030 0.000 2.085 507 E HA -0.321 4.025 4.350 -0.006 0.000 0.194 507 E C 2.109 178.729 176.600 0.033 0.000 0.994 507 E CA 1.931 58.348 56.400 0.028 0.000 0.801 507 E CB -0.549 29.163 29.700 0.021 0.000 0.743 507 E HN 0.738 nan 8.360 nan 0.000 0.453 508 K N -0.825 119.596 120.400 0.034 0.000 2.167 508 K HA 0.039 4.356 4.320 -0.006 0.000 0.203 508 K C 1.595 178.218 176.600 0.038 0.000 1.052 508 K CA 0.056 56.364 56.287 0.034 0.000 0.956 508 K CB 0.058 32.577 32.500 0.031 0.000 0.735 508 K HN 0.179 nan 8.250 nan 0.000 0.451 509 R N 1.478 122.007 120.500 0.048 0.000 2.638 509 R HA -0.029 4.307 4.340 -0.006 0.000 0.268 509 R C 0.018 176.342 176.300 0.041 0.000 1.006 509 R CA 0.096 56.224 56.100 0.048 0.000 1.088 509 R CB 0.315 30.667 30.300 0.087 0.000 0.950 509 R HN 0.135 nan 8.270 nan 0.000 0.419 510 G N 2.269 111.080 108.800 0.017 0.000 2.432 510 G HA2 0.056 4.013 3.960 -0.006 0.000 0.239 510 G HA3 0.056 4.013 3.960 -0.006 0.000 0.239 510 G C -0.108 174.830 174.900 0.062 0.000 1.291 510 G CA -0.250 44.870 45.100 0.033 0.000 0.863 510 G HN 0.737 nan 8.290 nan 0.000 0.560 511 S N 1.172 116.923 115.700 0.084 0.000 2.624 511 S HA 0.509 4.975 4.470 -0.006 0.000 0.263 511 S C 1.717 176.400 174.600 0.139 0.000 1.287 511 S CA 0.096 58.368 58.200 0.120 0.000 0.990 511 S CB 1.541 64.809 63.200 0.113 0.000 0.950 511 S HN 1.230 nan 8.310 nan 0.000 0.561 512 A N 1.176 124.110 122.820 0.190 0.000 1.902 512 A HA -0.098 4.219 4.320 -0.006 0.000 0.217 512 A C 2.177 179.842 177.584 0.135 0.000 1.181 512 A CA 1.804 53.933 52.037 0.153 0.000 0.623 512 A CB -0.981 18.089 19.000 0.116 0.000 0.818 512 A HN 0.944 nan 8.150 nan 0.000 0.443 513 K N -0.244 120.234 120.400 0.130 0.000 2.063 513 K HA -0.203 4.114 4.320 -0.006 0.000 0.208 513 K C 1.943 178.610 176.600 0.112 0.000 1.048 513 K CA 1.778 58.132 56.287 0.111 0.000 0.928 513 K CB -0.183 32.377 32.500 0.099 0.000 0.713 513 K HN 0.644 nan 8.250 nan 0.000 0.442 514 E N 0.450 120.718 120.200 0.114 0.000 2.077 514 E HA -0.174 4.172 4.350 -0.006 0.000 0.193 514 E C 2.057 178.753 176.600 0.160 0.000 0.989 514 E CA 1.190 57.661 56.400 0.118 0.000 0.800 514 E CB -0.039 29.723 29.700 0.103 0.000 0.746 514 E HN 0.284 nan 8.360 nan 0.000 0.452 515 L N 0.701 122.028 121.223 0.174 0.000 2.201 515 L HA -0.137 4.200 4.340 -0.006 0.000 0.212 515 L C 2.252 179.305 176.870 0.305 0.000 1.105 515 L CA 0.461 55.455 54.840 0.256 0.000 0.775 515 L CB -0.185 41.987 42.059 0.187 0.000 0.913 515 L HN 0.169 nan 8.230 nan 0.000 0.440 516 L N -0.547 120.799 121.223 0.206 0.000 2.265 516 L HA -0.197 4.139 4.340 -0.006 0.000 0.215 516 L C 2.259 179.216 176.870 0.144 0.000 1.117 516 L CA 0.784 55.720 54.840 0.160 0.000 0.782 516 L CB -0.307 41.819 42.059 0.112 0.000 0.914 516 L HN 0.384 nan 8.230 nan 0.000 0.441 517 Q N -1.599 118.295 119.800 0.158 0.000 2.360 517 Q HA 0.033 4.369 4.340 -0.006 0.000 0.202 517 Q C 0.534 176.622 176.000 0.146 0.000 0.915 517 Q CA 0.158 56.033 55.803 0.120 0.000 0.943 517 Q CB -0.051 28.742 28.738 0.092 0.000 1.064 517 Q HN 0.448 nan 8.270 nan 0.000 0.511 518 H N 1.517 120.682 119.070 0.159 0.000 2.815 518 H HA 0.029 4.596 4.556 0.019 0.000 0.350 518 H C 0.729 176.146 175.328 0.148 0.000 1.080 518 H CA 0.811 56.984 56.048 0.209 0.000 1.433 518 H CB 0.873 30.881 29.762 0.410 0.000 1.432 518 H HN 0.169 nan 8.280 nan 0.000 0.592 519 Q N 3.537 123.280 119.800 -0.096 0.000 2.364 519 Q HA -0.134 4.203 4.340 -0.006 0.000 0.207 519 Q C 1.655 177.763 176.000 0.180 0.000 0.970 519 Q CA 0.719 56.538 55.803 0.026 0.000 0.888 519 Q CB 0.015 28.726 28.738 -0.045 0.000 0.951 519 Q HN 0.628 nan 8.270 nan 0.000 0.469 520 F N 1.299 121.450 119.950 0.336 0.000 2.161 520 F HA -0.197 4.321 4.527 -0.014 0.000 0.300 520 F C 1.533 177.252 175.800 -0.134 0.000 1.089 520 F CA 1.275 59.319 58.000 0.074 0.000 1.282 520 F CB -0.133 38.837 39.000 -0.051 0.000 1.010 520 F HN -0.016 nan 8.300 nan 0.000 0.485 521 L N 0.003 121.085 121.223 -0.234 0.000 2.275 521 L HA -0.174 4.163 4.340 -0.006 0.000 0.215 521 L C 2.091 178.777 176.870 -0.306 0.000 1.119 521 L CA 1.110 55.710 54.840 -0.401 0.000 0.790 521 L CB -0.720 41.240 42.059 -0.165 0.000 0.919 521 L HN 0.106 nan 8.230 nan 0.000 0.443 522 K N 0.738 121.029 120.400 -0.182 0.000 2.439 522 K HA -0.043 4.274 4.320 -0.006 0.000 0.197 522 K C 1.757 178.259 176.600 -0.164 0.000 1.041 522 K CA 0.832 57.039 56.287 -0.133 0.000 0.970 522 K CB -0.013 32.449 32.500 -0.065 0.000 0.773 522 K HN 0.483 nan 8.250 nan 0.000 0.479 523 I N -2.393 118.027 120.570 -0.250 0.000 3.793 523 I HA 0.192 4.358 4.170 -0.006 0.000 0.315 523 I C 0.516 176.467 176.117 -0.276 0.000 1.275 523 I CA -0.556 60.606 61.300 -0.228 0.000 1.214 523 I CB -0.027 37.854 38.000 -0.199 0.000 1.018 523 I HN -0.220 nan 8.210 nan 0.000 0.439 524 A N 2.191 124.813 122.820 -0.329 0.000 2.567 524 A HA 0.117 4.433 4.320 -0.006 0.000 0.240 524 A C 0.394 177.865 177.584 -0.188 0.000 1.053 524 A CA 0.269 52.130 52.037 -0.294 0.000 0.755 524 A CB -0.013 18.826 19.000 -0.268 0.000 0.978 524 A HN 0.509 nan 8.150 nan 0.000 0.507 525 K N 2.414 122.714 120.400 -0.165 0.000 2.138 525 K HA 0.351 4.667 4.320 -0.006 0.000 0.251 525 K C -2.355 174.185 176.600 -0.100 0.000 1.015 525 K CA -1.432 54.786 56.287 -0.114 0.000 0.917 525 K CB -0.012 32.430 32.500 -0.098 0.000 1.021 525 K HN 0.450 nan 8.250 nan 0.000 0.485 526 P HA -0.046 nan 4.420 nan 0.000 0.268 526 P C 0.427 177.688 177.300 -0.065 0.000 1.208 526 P CA 0.225 63.285 63.100 -0.065 0.000 0.777 526 P CB 0.419 32.088 31.700 -0.051 0.000 0.875 527 L N 1.363 122.550 121.223 -0.060 0.000 2.127 527 L HA -0.217 4.119 4.340 -0.006 0.000 0.211 527 L C 2.372 179.213 176.870 -0.047 0.000 1.089 527 L CA 1.972 56.778 54.840 -0.056 0.000 0.757 527 L CB -0.941 41.087 42.059 -0.051 0.000 0.899 527 L HN 0.476 nan 8.230 nan 0.000 0.434 528 S N -0.500 115.175 115.700 -0.043 0.000 2.440 528 S HA -0.229 4.237 4.470 -0.006 0.000 0.240 528 S C 2.102 176.681 174.600 -0.036 0.000 1.014 528 S CA 1.353 59.531 58.200 -0.036 0.000 0.980 528 S CB -0.716 62.465 63.200 -0.032 0.000 0.775 528 S HN 0.594 nan 8.310 nan 0.000 0.499 529 S N 1.859 117.534 115.700 -0.042 0.000 2.474 529 S HA 0.096 4.563 4.470 -0.006 0.000 0.235 529 S C 1.682 176.259 174.600 -0.037 0.000 0.997 529 S CA 0.829 59.005 58.200 -0.041 0.000 0.949 529 S CB -0.806 62.364 63.200 -0.051 0.000 0.766 529 S HN 0.606 nan 8.310 nan 0.000 0.517 530 L N 0.945 122.145 121.223 -0.039 0.000 2.418 530 L HA 0.030 4.366 4.340 -0.006 0.000 0.218 530 L C 2.674 179.528 176.870 -0.027 0.000 1.125 530 L CA 0.896 55.716 54.840 -0.034 0.000 0.835 530 L CB -1.078 40.958 42.059 -0.037 0.000 0.953 530 L HN 0.306 nan 8.230 nan 0.000 0.454 531 T N 0.554 115.092 114.554 -0.027 0.000 2.720 531 T HA -0.113 4.233 4.350 -0.006 0.000 0.268 531 T C -0.450 174.239 174.700 -0.018 0.000 1.037 531 T CA 1.492 63.578 62.100 -0.023 0.000 1.144 531 T CB -1.000 67.854 68.868 -0.023 0.000 0.864 531 T HN 0.251 nan 8.240 nan 0.000 0.444 532 P HA 0.024 nan 4.420 nan 0.000 0.217 532 P C 1.497 178.791 177.300 -0.010 0.000 1.150 532 P CA 0.840 63.933 63.100 -0.012 0.000 0.832 532 P CB -0.235 31.458 31.700 -0.012 0.000 0.787 533 L N -1.506 119.710 121.223 -0.011 0.000 2.056 533 L HA -0.135 4.202 4.340 -0.006 0.000 0.207 533 L C 2.454 179.320 176.870 -0.007 0.000 1.078 533 L CA 1.332 56.167 54.840 -0.008 0.000 0.749 533 L CB -0.921 41.133 42.059 -0.009 0.000 0.901 533 L HN -0.091 nan 8.230 nan 0.000 0.433 534 I N 0.288 120.851 120.570 -0.012 0.000 2.179 534 I HA -0.293 3.873 4.170 -0.006 0.000 0.242 534 I C 2.862 178.973 176.117 -0.009 0.000 1.088 534 I CA 1.296 62.588 61.300 -0.014 0.000 1.357 534 I CB -0.484 37.502 38.000 -0.023 0.000 1.051 534 I HN 0.197 nan 8.210 nan 0.000 0.409 535 A N 0.671 123.486 122.820 -0.008 0.000 1.877 535 A HA -0.188 4.128 4.320 -0.006 0.000 0.216 535 A C 2.539 180.124 177.584 0.000 0.000 1.186 535 A CA 1.996 54.031 52.037 -0.004 0.000 0.620 535 A CB -0.940 18.057 19.000 -0.004 0.000 0.822 535 A HN 0.438 nan 8.150 nan 0.000 0.443 536 A N -0.211 122.609 122.820 -0.000 0.000 1.877 536 A HA 0.165 4.481 4.320 -0.006 0.000 0.216 536 A C 2.522 180.108 177.584 0.004 0.000 1.186 536 A CA 2.159 54.197 52.037 0.002 0.000 0.620 536 A CB -1.056 17.945 19.000 0.001 0.000 0.822 536 A HN 1.084 nan 8.150 nan 0.000 0.443 537 A N -0.398 122.424 122.820 0.004 0.000 1.933 537 A HA -0.156 4.160 4.320 -0.006 0.000 0.218 537 A C 2.119 179.709 177.584 0.009 0.000 1.175 537 A CA 2.033 54.074 52.037 0.007 0.000 0.628 537 A CB -0.436 18.568 19.000 0.006 0.000 0.814 537 A HN 0.550 nan 8.150 nan 0.000 0.444 538 K N -0.417 119.987 120.400 0.007 0.000 2.057 538 K HA -0.218 4.098 4.320 -0.006 0.000 0.207 538 K C 2.060 178.669 176.600 0.015 0.000 1.049 538 K CA 1.743 58.038 56.287 0.012 0.000 0.931 538 K CB -0.114 32.392 32.500 0.010 0.000 0.714 538 K HN 0.430 nan 8.250 nan 0.000 0.440 539 E N 0.387 120.594 120.200 0.012 0.000 2.077 539 E HA -0.132 4.215 4.350 -0.006 0.000 0.193 539 E C 1.569 178.177 176.600 0.013 0.000 0.989 539 E CA 1.576 57.983 56.400 0.012 0.000 0.800 539 E CB -0.227 29.479 29.700 0.010 0.000 0.746 539 E HN 0.375 nan 8.360 nan 0.000 0.452 540 A N -0.371 122.456 122.820 0.011 0.000 2.015 540 A HA 0.028 4.344 4.320 -0.006 0.000 0.219 540 A C 0.895 178.488 177.584 0.014 0.000 1.163 540 A CA 1.336 53.380 52.037 0.012 0.000 0.646 540 A CB -0.609 18.397 19.000 0.010 0.000 0.806 540 A HN 0.331 nan 8.150 nan 0.000 0.448 541 T N 0.000 114.563 114.554 0.016 0.000 3.816 541 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 541 T CA 0.000 62.111 62.100 0.019 0.000 1.349 541 T CB 0.000 68.880 68.868 0.020 0.000 0.612 541 T HN 0.000 nan 8.240 nan 0.000 0.658